Question 1

What is the IUPAC name of (Z)-but-2-ene;2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclobutane;1,2-dimethylcyclohexane;1,2-dimethylcyclohexene;1,2-dimethylcyclopentane;1,2-dimethylcyclopentene;1,2-dimethylcyclopropane;2,3-dimethyl-5,6-dihydro-4H-cyclopenta[b]thiophene;3,4-dimethyl-2,5-dihydrofuran;1-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)ethanone;3,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide;2,3-dimethylfuran;2,3-dimethylindazole;2,3-dimethyl-1H-indole;5,6-dimethyl-3H-indole;6,7-dimethylisoquinoline;3,4-dimethyl-1-methylsulfonyl-2,5-dihydropyrrole;2,3-dimethylnaphthalene;3,4-dimethyl-1,2-oxazole;4,5-dimethyl-1,2-oxazole;4,5-dimethyl-1,3-oxazole;2,3-dimethyl-5-phenylthiophene;1,4-dimethylpyrazole;1,5-dimethylpyrazole;tris(4,5-dimethyl-1H-pyrazole);2,3-dimethyl-1H-pyrrole;3,4-dimethyl-2H-pyrrole;4,5-dimethyl-3H-pyrrole;bis(4,5-dimethyl-1,3-thiazole);bis(2,3-dimethylthiophene);3,4-dimethylthiophene;1,3,4-trimethyl-2,5-dihydropyrrole;1,2,3-trimethylindole?

Accepted Answer

The IUPAC name of (Z)-but-2-ene;2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclobutane;1,2-dimethylcyclohexane;1,2-dimethylcyclohexene;1,2-dimethylcyclopentane;1,2-dimethylcyclopentene;1,2-dimethylcyclopropane;2,3-dimethyl-5,6-dihydro-4H-cyclopenta[b]thiophene;3,4-dimethyl-2,5-dihydrofuran;1-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)ethanone;3,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide;2,3-dimethylfuran;2,3-dimethylindazole;2,3-dimethyl-1H-indole;5,6-dimethyl-3H-indole;6,7-dimethylisoquinoline;3,4-dimethyl-1-methylsulfonyl-2,5-dihydropyrrole;2,3-dimethylnaphthalene;3,4-dimethyl-1,2-oxazole;4,5-dimethyl-1,2-oxazole;4,5-dimethyl-1,3-oxazole;2,3-dimethyl-5-phenylthiophene;1,4-dimethylpyrazole;1,5-dimethylpyrazole;tris(4,5-dimethyl-1H-pyrazole);2,3-dimethyl-1H-pyrrole;3,4-dimethyl-2H-pyrrole;4,5-dimethyl-3H-pyrrole;bis(4,5-dimethyl-1,3-thiazole);bis(2,3-dimethylthiophene);3,4-dimethylthiophene;1,3,4-trimethyl-2,5-dihydropyrrole;1,2,3-trimethylindole (CID 157457664) is (Z)-but-2-ene;2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclobutane;1,2-dimethylcyclohexane;1,2-dimethylcyclohexene;1,2-dimethylcyclopentane;1,2-dimethylcyclopentene;1,2-dimethylcyclopropane;2,3-dimethyl-5,6-dihydro-4H-cyclopenta[b]thiophene;3,4-dimethyl-2,5-dihydrofuran;1-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)ethanone;3,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide;2,3-dimethylfuran;2,3-dimethylindazole;2,3-dimethyl-1H-indole;5,6-dimethyl-3H-indole;6,7-dimethylisoquinoline;3,4-dimethyl-1-methylsulfonyl-2,5-dihydropyrrole;2,3-dimethylnaphthalene;3,4-dimethyl-1,2-oxazole;4,5-dimethyl-1,2-oxazole;4,5-dimethyl-1,3-oxazole;2,3-dimethyl-5-phenylthiophene;1,4-dimethylpyrazole;1,5-dimethylpyrazole;tris(4,5-dimethyl-1H-pyrazole);2,3-dimethyl-1H-pyrrole;3,4-dimethyl-2H-pyrrole;4,5-dimethyl-3H-pyrrole;bis(4,5-dimethyl-1,3-thiazole);bis(2,3-dimethylthiophene);3,4-dimethylthiophene;1,3,4-trimethyl-2,5-dihydropyrrole;1,2,3-trimethylindole.

Question 2

What is the SMILES notation for (Z)-but-2-ene;2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclobutane;1,2-dimethylcyclohexane;1,2-dimethylcyclohexene;1,2-dimethylcyclopentane;1,2-dimethylcyclopentene;1,2-dimethylcyclopropane;2,3-dimethyl-5,6-dihydro-4H-cyclopenta[b]thiophene;3,4-dimethyl-2,5-dihydrofuran;1-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)ethanone;3,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide;2,3-dimethylfuran;2,3-dimethylindazole;2,3-dimethyl-1H-indole;5,6-dimethyl-3H-indole;6,7-dimethylisoquinoline;3,4-dimethyl-1-methylsulfonyl-2,5-dihydropyrrole;2,3-dimethylnaphthalene;3,4-dimethyl-1,2-oxazole;4,5-dimethyl-1,2-oxazole;4,5-dimethyl-1,3-oxazole;2,3-dimethyl-5-phenylthiophene;1,4-dimethylpyrazole;1,5-dimethylpyrazole;tris(4,5-dimethyl-1H-pyrazole);2,3-dimethyl-1H-pyrrole;3,4-dimethyl-2H-pyrrole;4,5-dimethyl-3H-pyrrole;bis(4,5-dimethyl-1,3-thiazole);bis(2,3-dimethylthiophene);3,4-dimethylthiophene;1,3,4-trimethyl-2,5-dihydropyrrole;1,2,3-trimethylindole?

Accepted Answer

The canonical SMILES for (Z)-but-2-ene;2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclobutane;1,2-dimethylcyclohexane;1,2-dimethylcyclohexene;1,2-dimethylcyclopentane;1,2-dimethylcyclopentene;1,2-dimethylcyclopropane;2,3-dimethyl-5,6-dihydro-4H-cyclopenta[b]thiophene;3,4-dimethyl-2,5-dihydrofuran;1-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)ethanone;3,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide;2,3-dimethylfuran;2,3-dimethylindazole;2,3-dimethyl-1H-indole;5,6-dimethyl-3H-indole;6,7-dimethylisoquinoline;3,4-dimethyl-1-methylsulfonyl-2,5-dihydropyrrole;2,3-dimethylnaphthalene;3,4-dimethyl-1,2-oxazole;4,5-dimethyl-1,2-oxazole;4,5-dimethyl-1,3-oxazole;2,3-dimethyl-5-phenylthiophene;1,4-dimethylpyrazole;1,5-dimethylpyrazole;tris(4,5-dimethyl-1H-pyrazole);2,3-dimethyl-1H-pyrrole;3,4-dimethyl-2H-pyrrole;4,5-dimethyl-3H-pyrrole;bis(4,5-dimethyl-1,3-thiazole);bis(2,3-dimethylthiophene);3,4-dimethylthiophene;1,3,4-trimethyl-2,5-dihydropyrrole;1,2,3-trimethylindole is C/C=C\C.CC(=O)N1CC(C)=C(C)C1.CC1=C(C)CCC1.CC1=C(C)CCCC1.CC1=C(C)CN(C)C1.CC1=C(C)CN(S(C)(=O)=O)C1.CC1=C(C)CN=C1.CC1=C(C)COC1.CC1=C(C)CS(=O)(=O)C1.CC1=C(C)N=CC1.CC1CC1C.CC1CCC1C.CC1CCCC1C.CC1CCCCC1C.Cc1[nH]c2ccccc2c1C.Cc1c(C)n(C)c2ccccc12.Cc1c2ccccc2nn1C.Cc1cc(-c2ccccc2)sc1C.Cc1cc2c(cc1C)N=CC2.Cc1cc2ccccc2cc1C.Cc1cc2ccncc2cc1C.Cc1cc[nH]c1C.Cc1ccnn1C.Cc1ccoc1C.Cc1ccsc1C.Cc1ccsc1C.Cc1cn[nH]c1C.Cc1cn[nH]c1C.Cc1cn[nH]c1C.Cc1cnn(C)c1.Cc1cnoc1C.Cc1conc1C.Cc1cscc1C.Cc1ncoc1C.Cc1ncsc1C.Cc1ncsc1C.Cc1sc2c(c1C)CCC2.Cc1sc2ccccc2c1C.

Question 3

What is the InChIKey of (Z)-but-2-ene;2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclobutane;1,2-dimethylcyclohexane;1,2-dimethylcyclohexene;1,2-dimethylcyclopentane;1,2-dimethylcyclopentene;1,2-dimethylcyclopropane;2,3-dimethyl-5,6-dihydro-4H-cyclopenta[b]thiophene;3,4-dimethyl-2,5-dihydrofuran;1-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)ethanone;3,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide;2,3-dimethylfuran;2,3-dimethylindazole;2,3-dimethyl-1H-indole;5,6-dimethyl-3H-indole;6,7-dimethylisoquinoline;3,4-dimethyl-1-methylsulfonyl-2,5-dihydropyrrole;2,3-dimethylnaphthalene;3,4-dimethyl-1,2-oxazole;4,5-dimethyl-1,2-oxazole;4,5-dimethyl-1,3-oxazole;2,3-dimethyl-5-phenylthiophene;1,4-dimethylpyrazole;1,5-dimethylpyrazole;tris(4,5-dimethyl-1H-pyrazole);2,3-dimethyl-1H-pyrrole;3,4-dimethyl-2H-pyrrole;4,5-dimethyl-3H-pyrrole;bis(4,5-dimethyl-1,3-thiazole);bis(2,3-dimethylthiophene);3,4-dimethylthiophene;1,3,4-trimethyl-2,5-dihydropyrrole;1,2,3-trimethylindole?

Accepted Answer

The InChIKey is BTNZMIUFIBZHJK-UAJBKYHUSA-N. The full InChI is InChI=1S/C12H12S.C12H12.C11H13N.C11H11N.2C10H11N.C10H10S.C9H10N2.C9H12S.C8H13NO.C8H16.C8H14.C7H13NO2S.C7H13N.C7H14.C7H12.3C6H9N.C6H10O2S.C6H10O.C6H8O.3C6H8S.C6H12.5C5H8N2.3C5H7NO.2C5H7NS.C5H10.C4H8/c1-9-8-12(13-10(9)2)11-6-4-3-5-7-11;1-9-7-11-5-3-4-6-12(11)8-10(9)2;1-8-9(2)12(3)11-7-5-4-6-10(8)11;1-8-5-10-3-4-12-7-11(10)6-9(8)2;1-7-5-9-3-4-11-10(9)6-8(7)2;2*1-7-8(2)11-10-6-4-3-5-9(7)10;1-7-8-5-3-4-6-9(8)10-11(7)2;1-6-7(2)10-9-5-3-4-8(6)9;1-6-4-9(8(3)10)5-7(6)2;2*1-7-5-3-4-6-8(7)2;1-6-4-8(5-7(6)2)11(3,9)10;1-6-4-8(3)5-7(6)2;2*1-6-4-3-5-7(6)2;1-5-3-7-4-6(5)2;2*1-5-3-4-7-6(5)2;1-5-3-9(7,8)4-6(5)2;1-5-3-7-4-6(5)2;1-5-3-4-7-6(5)2;1-5-3-7-4-6(5)2;2*1-5-3-4-7-6(5)2;1-5-3-4-6(5)2;1-5-3-6-7(2)4-5;1-5-3-4-6-7(5)2;3*1-4-3-6-7-5(4)2;1-4-5(2)7-3-6-4;1-4-3-7-6-5(4)2;1-4-3-6-7-5(4)2;2*1-4-5(2)7-3-6-4;1-4-3-5(4)2;1-3-4-2/h3-8H,1-2H3;3-8H,1-2H3;4-7H,1-3H3;3-7H,1-2H3;4-6H,3H2,1-2H3;3-6,11H,1-2H3;2*3-6H,1-2H3;3-5H2,1-2H3;4-5H2,1-3H3;7-8H,3-6H2,1-2H3;3-6H2,1-2H3;4-5H2,1-3H3;4-5H2,1-3H3;6-7H,3-5H2,1-2H3;3-5H2,1-2H3;3H,4H2,1-2H3;4H,3H2,1-2H3;3-4,7H,1-2H3;3-4H2,1-2H3;3-4H2,1-2H3;4*3-4H,1-2H3;5-6H,3-4H2,1-2H3;2*3-4H,1-2H3;3*3H,1-2H3,(H,6,7);5*3H,1-2H3;4-5H,3H2,1-2H3;3-4H,1-2H3/b;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;4-3-.

Question 4

What are the key properties of (Z)-but-2-ene;2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclobutane;1,2-dimethylcyclohexane;1,2-dimethylcyclohexene;1,2-dimethylcyclopentane;1,2-dimethylcyclopentene;1,2-dimethylcyclopropane;2,3-dimethyl-5,6-dihydro-4H-cyclopenta[b]thiophene;3,4-dimethyl-2,5-dihydrofuran;1-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)ethanone;3,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide;2,3-dimethylfuran;2,3-dimethylindazole;2,3-dimethyl-1H-indole;5,6-dimethyl-3H-indole;6,7-dimethylisoquinoline;3,4-dimethyl-1-methylsulfonyl-2,5-dihydropyrrole;2,3-dimethylnaphthalene;3,4-dimethyl-1,2-oxazole;4,5-dimethyl-1,2-oxazole;4,5-dimethyl-1,3-oxazole;2,3-dimethyl-5-phenylthiophene;1,4-dimethylpyrazole;1,5-dimethylpyrazole;tris(4,5-dimethyl-1H-pyrazole);2,3-dimethyl-1H-pyrrole;3,4-dimethyl-2H-pyrrole;4,5-dimethyl-3H-pyrrole;bis(4,5-dimethyl-1,3-thiazole);bis(2,3-dimethylthiophene);3,4-dimethylthiophene;1,3,4-trimethyl-2,5-dihydropyrrole;1,2,3-trimethylindole?

Accepted Answer

(Z)-but-2-ene;2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclobutane;1,2-dimethylcyclohexane;1,2-dimethylcyclohexene;1,2-dimethylcyclopentane;1,2-dimethylcyclopentene;1,2-dimethylcyclopropane;2,3-dimethyl-5,6-dihydro-4H-cyclopenta[b]thiophene;3,4-dimethyl-2,5-dihydrofuran;1-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)ethanone;3,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide;2,3-dimethylfuran;2,3-dimethylindazole;2,3-dimethyl-1H-indole;5,6-dimethyl-3H-indole;6,7-dimethylisoquinoline;3,4-dimethyl-1-methylsulfonyl-2,5-dihydropyrrole;2,3-dimethylnaphthalene;3,4-dimethyl-1,2-oxazole;4,5-dimethyl-1,2-oxazole;4,5-dimethyl-1,3-oxazole;2,3-dimethyl-5-phenylthiophene;1,4-dimethylpyrazole;1,5-dimethylpyrazole;tris(4,5-dimethyl-1H-pyrazole);2,3-dimethyl-1H-pyrrole;3,4-dimethyl-2H-pyrrole;4,5-dimethyl-3H-pyrrole;bis(4,5-dimethyl-1,3-thiazole);bis(2,3-dimethylthiophene);3,4-dimethylthiophene;1,3,4-trimethyl-2,5-dihydropyrrole;1,2,3-trimethylindole has a molecular weight of 4425.81 g/mol, XLogP of 73.58, 2 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (Z)-but-2-ene;2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclobutane;1,2-dimethylcyclohexane;1,2-dimethylcyclohexene;1,2-dimethylcyclopentane;1,2-dimethylcyclopentene;1,2-dimethylcyclopropane;2,3-dimethyl-5,6-dihydro-4H-cyclopenta[b]thiophene;3,4-dimethyl-2,5-dihydrofuran;1-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)ethanone;3,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide;2,3-dimethylfuran;2,3-dimethylindazole;2,3-dimethyl-1H-indole;5,6-dimethyl-3H-indole;6,7-dimethylisoquinoline;3,4-dimethyl-1-methylsulfonyl-2,5-dihydropyrrole;2,3-dimethylnaphthalene;3,4-dimethyl-1,2-oxazole;4,5-dimethyl-1,2-oxazole;4,5-dimethyl-1,3-oxazole;2,3-dimethyl-5-phenylthiophene;1,4-dimethylpyrazole;1,5-dimethylpyrazole;tris(4,5-dimethyl-1H-pyrazole);2,3-dimethyl-1H-pyrrole;3,4-dimethyl-2H-pyrrole;4,5-dimethyl-3H-pyrrole;bis(4,5-dimethyl-1,3-thiazole);bis(2,3-dimethylthiophene);3,4-dimethylthiophene;1,3,4-trimethyl-2,5-dihydropyrrole;1,2,3-trimethylindole is sourced from PubChem (CID 157457664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(Z)-but-2-ene;2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclobutane;1,2-dimethylcyclohexane;1,2-dimethylcyclohexene;1,2-dimethylcyclopentane;1,2-dimethylcyclopentene;1,2-dimethylcyclopropane;2,3-dimethyl-5,6-dihydro-4H-cyclopenta[b]thiophene;3,4-dimethyl-2,5-dihydrofuran;1-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)ethanone;3,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide;2,3-dimethylfuran;2,3-dimethylindazole;2,3-dimethyl-1H-indole;5,6-dimethyl-3H-indole;6,7-dimethylisoquinoline;3,4-dimethyl-1-methylsulfonyl-2,5-dihydropyrrole;2,3-dimethylnaphthalene;3,4-dimethyl-1,2-oxazole;4,5-dimethyl-1,2-oxazole;4,5-dimethyl-1,3-oxazole;2,3-dimethyl-5-phenylthiophene;1,4-dimethylpyrazole;1,5-dimethylpyrazole;tris(4,5-dimethyl-1H-pyrazole);2,3-dimethyl-1H-pyrrole;3,4-dimethyl-2H-pyrrole;4,5-dimethyl-3H-pyrrole;bis(4,5-dimethyl-1,3-thiazole);bis(2,3-dimethylthiophene);3,4-dimethylthiophene;1,3,4-trimethyl-2,5-dihydropyrrole;1,2,3-trimethylindole
PubChem CID	157457664
Molecular Formula	C265H381N27O10S10
Molecular Weight	4425.81 g/mol
Exact Mass	4421.73
IUPAC Name	(Z)-but-2-ene;2,3-dimethyl-1-benzothiophene;1,2-dimethylcyclobutane;1,2-dimethylcyclohexane;1,2-dimethylcyclohexene;1,2-dimethylcyclopentane;1,2-dimethylcyclopentene;1,2-dimethylcyclopropane;2,3-dimethyl-5,6-dihydro-4H-cyclopenta[b]thiophene;3,4-dimethyl-2,5-dihydrofuran;1-(3,4-dimethyl-2,5-dihydropyrrol-1-yl)ethanone;3,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide;2,3-dimethylfuran;2,3-dimethylindazole;2,3-dimethyl-1H-indole;5,6-dimethyl-3H-indole;6,7-dimethylisoquinoline;3,4-dimethyl-1-methylsulfonyl-2,5-dihydropyrrole;2,3-dimethylnaphthalene;3,4-dimethyl-1,2-oxazole;4,5-dimethyl-1,2-oxazole;4,5-dimethyl-1,3-oxazole;2,3-dimethyl-5-phenylthiophene;1,4-dimethylpyrazole;1,5-dimethylpyrazole;tris(4,5-dimethyl-1H-pyrazole);2,3-dimethyl-1H-pyrrole;3,4-dimethyl-2H-pyrrole;4,5-dimethyl-3H-pyrrole;bis(4,5-dimethyl-1,3-thiazole);bis(2,3-dimethylthiophene);3,4-dimethylthiophene;1,3,4-trimethyl-2,5-dihydropyrrole;1,2,3-trimethylindole
SMILES	C/C=C\C.CC(=O)N1CC(C)=C(C)C1.CC1=C(C)CCC1.CC1=C(C)CCCC1.CC1=C(C)CN(C)C1.CC1=C(C)CN(S(C)(=O)=O)C1.CC1=C(C)CN=C1.CC1=C(C)COC1.CC1=C(C)CS(=O)(=O)C1.CC1=C(C)N=CC1.CC1CC1C.CC1CCC1C.CC1CCCC1C.CC1CCCCC1C.Cc1[nH]c2ccccc2c1C.Cc1c(C)n(C)c2ccccc12.Cc1c2ccccc2nn1C.Cc1cc(-c2ccccc2)sc1C.Cc1cc2c(cc1C)N=CC2.Cc1cc2ccccc2cc1C.Cc1cc2ccncc2cc1C.Cc1cc[nH]c1C.Cc1ccnn1C.Cc1ccoc1C.Cc1ccsc1C.Cc1ccsc1C.Cc1cn[nH]c1C.Cc1cn[nH]c1C.Cc1cn[nH]c1C.Cc1cnn(C)c1.Cc1cnoc1C.Cc1conc1C.Cc1cscc1C.Cc1ncoc1C.Cc1ncsc1C.Cc1ncsc1C.Cc1sc2c(c1C)CCC2.Cc1sc2ccccc2c1C
InChI	InChI=1S/C12H12S.C12H12.C11H13N.C11H11N.2C10H11N.C10H10S.C9H10N2.C9H12S.C8H13NO.C8H16.C8H14.C7H13NO2S.C7H13N.C7H14.C7H12.3C6H9N.C6H10O2S.C6H10O.C6H8O.3C6H8S.C6H12.5C5H8N2.3C5H7NO.2C5H7NS.C5H10.C4H8/c1-9-8-12(13-10(9)2)11-6-4-3-5-7-11;1-9-7-11-5-3-4-6-12(11)8-10(9)2;1-8-9(2)12(3)11-7-5-4-6-10(8)11;1-8-5-10-3-4-12-7-11(10)6-9(8)2;1-7-5-9-3-4-11-10(9)6-8(7)2;21-7-8(2)11-10-6-4-3-5-9(7)10;1-7-8-5-3-4-6-9(8)10-11(7)2;1-6-7(2)10-9-5-3-4-8(6)9;1-6-4-9(8(3)10)5-7(6)2;21-7-5-3-4-6-8(7)2;1-6-4-8(5-7(6)2)11(3,9)10;1-6-4-8(3)5-7(6)2;21-6-4-3-5-7(6)2;1-5-3-7-4-6(5)2;21-5-3-4-7-6(5)2;1-5-3-9(7,8)4-6(5)2;1-5-3-7-4-6(5)2;1-5-3-4-7-6(5)2;1-5-3-7-4-6(5)2;21-5-3-4-7-6(5)2;1-5-3-4-6(5)2;1-5-3-6-7(2)4-5;1-5-3-4-6-7(5)2;31-4-3-6-7-5(4)2;1-4-5(2)7-3-6-4;1-4-3-7-6-5(4)2;1-4-3-6-7-5(4)2;21-4-5(2)7-3-6-4;1-4-3-5(4)2;1-3-4-2/h3-8H,1-2H3;3-8H,1-2H3;4-7H,1-3H3;3-7H,1-2H3;4-6H,3H2,1-2H3;3-6,11H,1-2H3;23-6H,1-2H3;3-5H2,1-2H3;4-5H2,1-3H3;7-8H,3-6H2,1-2H3;3-6H2,1-2H3;4-5H2,1-3H3;4-5H2,1-3H3;6-7H,3-5H2,1-2H3;3-5H2,1-2H3;3H,4H2,1-2H3;4H,3H2,1-2H3;3-4,7H,1-2H3;3-4H2,1-2H3;3-4H2,1-2H3;43-4H,1-2H3;5-6H,3-4H2,1-2H3;23-4H,1-2H3;33H,1-2H3,(H,6,7);53H,1-2H3;4-5H,3H2,1-2H3;3-4H,1-2H3/b;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;4-3-
InChIKey	BTNZMIUFIBZHJK-UAJBKYHUSA-N
XLogP	73.58
TPSA	447.29 Å²
H-Bond Donors	5
H-Bond Acceptors	38
Rotatable Bonds	2
Heavy Atoms	312
Complexity	—

Rule	Value
MW ≤ 500	4425.81
LogP ≤ 5	73.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	38

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions