1-benzothiophene;N-[(5-chlorofuran-3-yl)methyl]ethanamine;ethane;bis(N-ethylacetamide);2-(ethylamino)ethenolate;N-ethylaniline;N-ethyl-1-benzothiophene-3-carboxamide;N-ethyl-1H-indole-3-carboxamide;N-ethyl-4-methylaniline;N-ethylpyridine-4-carboxamide;N-ethyl-1H-pyrrole-3-carboxamide;N-ethylquinoline-4-carboxamide;methane;1-methyl-4-prop-1-enylbenzene;bis(prop-1-enylbenzene);quinoline

C137H184ClN16O9S2- — CID 158714898

IUPAC1-benzothiophene;N-[(5-chlorofuran-3-yl)methyl]ethanamine;ethane;bis(N-ethylacetamide);2-(ethylamino)ethenolate;N-ethylaniline;N-ethyl-1-benzothiophene-3-carboxamide;N-ethyl-1H-indole-3-carboxamide;N-ethyl-4-methylaniline;N-ethylpyridine-4-carboxamide;N-ethyl-1H-pyrrole-3-carboxamide;N-ethylquinoline-4-carboxamide;methane;1-methyl-4-prop-1-enylbenzene;bis(prop-1-enylbenzene);quinoline
SMILESC.C.C.CC.CC.CC=Cc1ccc(C)cc1.CC=Cc1ccccc1.CC=Cc1ccccc1.CCNC(=O)c1c[nH]c2ccccc12.CCNC(=O)c1cc[nH]c1.CCNC(=O)c1ccnc2ccccc12.CCNC(=O)c1ccncc1.CCNC(=O)c1csc2ccccc12.CCNC(C)=O.CCNC(C)=O.CCNC=C[O-].CCNCc1coc(Cl)c1.CCNc1ccc(C)cc1.CCNc1ccccc1.c1ccc2ncccc2c1.c1ccc2sccc2c1
InChIInChI=1S/C12H12N2O.C11H12N2O.C11H11NOS.C10H12.C9H7N.C9H13N.2C9H10.C8H10N2O.C8H11N.C8H6S.C7H10ClNO.C7H10N2O.3C4H9NO.2C2H6.3CH4/c1-2-13-12(15)10-7-8-14-11-6-4-3-5-9(10)11;1-2-12-11(14)9-7-13-10-6-4-3-5-8(9)10;1-2-12-11(13)9-7-14-10-6-4-3-5-8(9)10;1-3-4-10-7-5-9(2)6-8-10;1-2-6-9-8(4-1)5-3-7-10-9;1-3-10-9-6-4-8(2)5-7-9;2*1-2-6-9-7-4-3-5-8-9;1-2-10-8(11)7-3-5-9-6-4-7;1-2-9-8-6-4-3-5-7-8;1-2-4-8-7(3-1)5-6-9-8;1-2-9-4-6-3-7(8)10-5-6;1-2-9-7(10)6-3-4-8-5-6;2*1-3-5-4(2)6;1-2-5-3-4-6;2*1-2;;;/h3-8H,2H2,1H3,(H,13,15);3-7,13H,2H2,1H3,(H,12,14);3-7H,2H2,1H3,(H,12,13);3-8H,1-2H3;1-7H;4-7,10H,3H2,1-2H3;2*2-8H,1H3;3-6H,2H2,1H3,(H,10,11);3-7,9H,2H2,1H3;1-6H;3,5,9H,2,4H2,1H3;3-5,8H,2H2,1H3,(H,9,10);2*3H2,1-2H3,(H,5,6);3-6H,2H2,1H3;2*1-2H3;3*1H4/p-1
InChIKeyIJEPNJKQNLNYSR-UHFFFAOYSA-M
MW2298.67 g/mol
LogP32.01
Rot. Bonds24

About 1-benzothiophene;N-[(5-chlorofuran-3-yl)methyl]ethanamine;ethane;bis(N-ethylacetamide);2-(ethylamino)ethenolate;N-ethylaniline;N-ethyl-1-benzothiophene-3-carboxamide;N-ethyl-1H-indole-3-carboxamide;N-ethyl-4-methylaniline;N-ethylpyridine-4-carboxamide;N-ethyl-1H-pyrrole-3-carboxamide;N-ethylquinoline-4-carboxamide;methane;1-methyl-4-prop-1-enylbenzene;bis(prop-1-enylbenzene);quinoline

1-benzothiophene;N-[(5-chlorofuran-3-yl)methyl]ethanamine;ethane;bis(N-ethylacetamide);2-(ethylamino)ethenolate;N-ethylaniline;N-ethyl-1-benzothiophene-3-carboxamide;N-ethyl-1H-indole-3-carboxamide;N-ethyl-4-methylaniline;N-ethylpyridine-4-carboxamide;N-ethyl-1H-pyrrole-3-carboxamide;N-ethylquinoline-4-carboxamide;methane;1-methyl-4-prop-1-enylbenzene;bis(prop-1-enylbenzene);quinoline (PubChem CID 158714898) has the molecular formula C137H184ClN16O9S2- and a molecular weight of 2298.67 g/mol. Its IUPAC name is 1-benzothiophene;N-[(5-chlorofuran-3-yl)methyl]ethanamine;ethane;bis(N-ethylacetamide);2-(ethylamino)ethenolate;N-ethylaniline;N-ethyl-1-benzothiophene-3-carboxamide;N-ethyl-1H-indole-3-carboxamide;N-ethyl-4-methylaniline;N-ethylpyridine-4-carboxamide;N-ethyl-1H-pyrrole-3-carboxamide;N-ethylquinoline-4-carboxamide;methane;1-methyl-4-prop-1-enylbenzene;bis(prop-1-enylbenzene);quinoline.

Molecular Properties

Compound Name1-benzothiophene;N-[(5-chlorofuran-3-yl)methyl]ethanamine;ethane;bis(N-ethylacetamide);2-(ethylamino)ethenolate;N-ethylaniline;N-ethyl-1-benzothiophene-3-carboxamide;N-ethyl-1H-indole-3-carboxamide;N-ethyl-4-methylaniline;N-ethylpyridine-4-carboxamide;N-ethyl-1H-pyrrole-3-carboxamide;N-ethylquinoline-4-carboxamide;methane;1-methyl-4-prop-1-enylbenzene;bis(prop-1-enylbenzene);quinoline
PubChem CID158714898
Molecular FormulaC137H184ClN16O9S2-
Molecular Weight2298.67 g/mol
Exact Mass2296.36
IUPAC Name1-benzothiophene;N-[(5-chlorofuran-3-yl)methyl]ethanamine;ethane;bis(N-ethylacetamide);2-(ethylamino)ethenolate;N-ethylaniline;N-ethyl-1-benzothiophene-3-carboxamide;N-ethyl-1H-indole-3-carboxamide;N-ethyl-4-methylaniline;N-ethylpyridine-4-carboxamide;N-ethyl-1H-pyrrole-3-carboxamide;N-ethylquinoline-4-carboxamide;methane;1-methyl-4-prop-1-enylbenzene;bis(prop-1-enylbenzene);quinoline
SMILESC.C.C.CC.CC.CC=Cc1ccc(C)cc1.CC=Cc1ccccc1.CC=Cc1ccccc1.CCNC(=O)c1c[nH]c2ccccc12.CCNC(=O)c1cc[nH]c1.CCNC(=O)c1ccnc2ccccc12.CCNC(=O)c1ccncc1.CCNC(=O)c1csc2ccccc12.CCNC(C)=O.CCNC(C)=O.CCNC=C[O-].CCNCc1coc(Cl)c1.CCNc1ccc(C)cc1.CCNc1ccccc1.c1ccc2ncccc2c1.c1ccc2sccc2c1
InChIInChI=1S/C12H12N2O.C11H12N2O.C11H11NOS.C10H12.C9H7N.C9H13N.2C9H10.C8H10N2O.C8H11N.C8H6S.C7H10ClNO.C7H10N2O.3C4H9NO.2C2H6.3CH4/c1-2-13-12(15)10-7-8-14-11-6-4-3-5-9(10)11;1-2-12-11(14)9-7-13-10-6-4-3-5-8(9)10;1-2-12-11(13)9-7-14-10-6-4-3-5-8(9)10;1-3-4-10-7-5-9(2)6-8-10;1-2-6-9-8(4-1)5-3-7-10-9;1-3-10-9-6-4-8(2)5-7-9;2*1-2-6-9-7-4-3-5-8-9;1-2-10-8(11)7-3-5-9-6-4-7;1-2-9-8-6-4-3-5-7-8;1-2-4-8-7(3-1)5-6-9-8;1-2-9-4-6-3-7(8)10-5-6;1-2-9-7(10)6-3-4-8-5-6;2*1-3-5-4(2)6;1-2-5-3-4-6;2*1-2;;;/h3-8H,2H2,1H3,(H,13,15);3-7,13H,2H2,1H3,(H,12,14);3-7H,2H2,1H3,(H,12,13);3-8H,1-2H3;1-7H;4-7,10H,3H2,1-2H3;2*2-8H,1H3;3-6H,2H2,1H3,(H,10,11);3-7,9H,2H2,1H3;1-6H;3,5,9H,2,4H2,1H3;3-5,8H,2H2,1H3,(H,9,10);2*3H2,1-2H3,(H,5,6);3-6H,2H2,1H3;2*1-2H3;3*1H4/p-1
InChIKeyIJEPNJKQNLNYSR-UHFFFAOYSA-M
XLogP32.01
TPSA358.27 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002298.67
LogP ≤ 532.01
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1-benzothiophene;N-[(5-chlorofuran-3-yl)methyl]ethanamine;ethane;bis(N-ethylacetamide);2-(ethylamino)ethenolate;N-ethylaniline;N-ethyl-1-benzothiophene-3-carboxamide;N-ethyl-1H-indole-3-carboxamide;N-ethyl-4-methylaniline;N-ethylpyridine-4-carboxamide;N-ethyl-1H-pyrrole-3-carboxamide;N-ethylquinoline-4-carboxamide;methane;1-methyl-4-prop-1-enylbenzene;bis(prop-1-enylbenzene);quinoline with MolForge

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Related Compounds

2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 91399156
2-[[2-[2-[2-[2-[3-(furan-2-yl)-5-naphthalen-1-yl-4-(1H-pyrrol-2-yl)-2-thiophen-2-ylphenyl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 123289308
(E)-3-(furan-3-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;1H-indol-3-yl(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methanone;(E)-3-pyridin-2-yl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-quinolin-3-yl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one;(E)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-3-ylprop-2-en-1-one
CID 159084353
1-benzothiophene;2-chlorofuran;N-[(5-chlorofuran-3-yl)methyl]ethanamine;ethane;pentakis(N-ethylacetamide);N-ethyl-1-benzothiophene-3-carboxamide;N-ethylethanamine;N-ethyl-1H-indole-3-carboxamide;N-ethylpyridine-4-carboxamide;N-ethyl-1H-pyrrole-3-carboxamide;N-ethylquinoline-4-carboxamide;1H-indole;1-methyl-4-prop-1-enylbenzene;bis(prop-1-enylbenzene);pyridine;N-(pyridin-4-ylmethyl)ethanamine;1H-pyrrole;N-(1H-pyrrol-3-ylmethyl)ethanamine;quinoline
CID 159358784
9-(2-chlorophenyl)-9-(6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl)-3,3-dimethylnonan-2-one;bis(9-(2-chlorophenyl)-9-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylnonan-2-one);bis(8-(2-chlorophenyl)-3,3-dimethyl-8-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)octan-2-one)
CID 161692921
ethane;4-methyldibenzothiophene;3-methylfuran;5-methyl-1H-indole;3-methylisoquinoline;1-methylpyrrolidine;2-methylquinoline;6-methylquinoline;6-methyl-1,2,3,4-tetrahydronaphthalene
CID 161748698
(E)-3-(furan-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(furan-3-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;1H-indol-3-yl(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methanone;(E)-3-pyridin-2-yl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one;(E)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-3-ylprop-2-en-1-one
CID 161821523

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene;N-[(5-chlorofuran-3-yl)methyl]ethanamine;ethane;bis(N-ethylacetamide);2-(ethylamino)ethenolate;N-ethylaniline;N-ethyl-1-benzothiophene-3-carboxamide;N-ethyl-1H-indole-3-carboxamide;N-ethyl-4-methylaniline;N-ethylpyridine-4-carboxamide;N-ethyl-1H-pyrrole-3-carboxamide;N-ethylquinoline-4-carboxamide;methane;1-methyl-4-prop-1-enylbenzene;bis(prop-1-enylbenzene);quinoline?
The IUPAC name of 1-benzothiophene;N-[(5-chlorofuran-3-yl)methyl]ethanamine;ethane;bis(N-ethylacetamide);2-(ethylamino)ethenolate;N-ethylaniline;N-ethyl-1-benzothiophene-3-carboxamide;N-ethyl-1H-indole-3-carboxamide;N-ethyl-4-methylaniline;N-ethylpyridine-4-carboxamide;N-ethyl-1H-pyrrole-3-carboxamide;N-ethylquinoline-4-carboxamide;methane;1-methyl-4-prop-1-enylbenzene;bis(prop-1-enylbenzene);quinoline (CID 158714898) is 1-benzothiophene;N-[(5-chlorofuran-3-yl)methyl]ethanamine;ethane;bis(N-ethylacetamide);2-(ethylamino)ethenolate;N-ethylaniline;N-ethyl-1-benzothiophene-3-carboxamide;N-ethyl-1H-indole-3-carboxamide;N-ethyl-4-methylaniline;N-ethylpyridine-4-carboxamide;N-ethyl-1H-pyrrole-3-carboxamide;N-ethylquinoline-4-carboxamide;methane;1-methyl-4-prop-1-enylbenzene;bis(prop-1-enylbenzene);quinoline.
What is the SMILES notation for 1-benzothiophene;N-[(5-chlorofuran-3-yl)methyl]ethanamine;ethane;bis(N-ethylacetamide);2-(ethylamino)ethenolate;N-ethylaniline;N-ethyl-1-benzothiophene-3-carboxamide;N-ethyl-1H-indole-3-carboxamide;N-ethyl-4-methylaniline;N-ethylpyridine-4-carboxamide;N-ethyl-1H-pyrrole-3-carboxamide;N-ethylquinoline-4-carboxamide;methane;1-methyl-4-prop-1-enylbenzene;bis(prop-1-enylbenzene);quinoline?
The canonical SMILES for 1-benzothiophene;N-[(5-chlorofuran-3-yl)methyl]ethanamine;ethane;bis(N-ethylacetamide);2-(ethylamino)ethenolate;N-ethylaniline;N-ethyl-1-benzothiophene-3-carboxamide;N-ethyl-1H-indole-3-carboxamide;N-ethyl-4-methylaniline;N-ethylpyridine-4-carboxamide;N-ethyl-1H-pyrrole-3-carboxamide;N-ethylquinoline-4-carboxamide;methane;1-methyl-4-prop-1-enylbenzene;bis(prop-1-enylbenzene);quinoline is C.C.C.CC.CC.CC=Cc1ccc(C)cc1.CC=Cc1ccccc1.CC=Cc1ccccc1.CCNC(=O)c1c[nH]c2ccccc12.CCNC(=O)c1cc[nH]c1.CCNC(=O)c1ccnc2ccccc12.CCNC(=O)c1ccncc1.CCNC(=O)c1csc2ccccc12.CCNC(C)=O.CCNC(C)=O.CCNC=C[O-].CCNCc1coc(Cl)c1.CCNc1ccc(C)cc1.CCNc1ccccc1.c1ccc2ncccc2c1.c1ccc2sccc2c1.
What is the InChIKey of 1-benzothiophene;N-[(5-chlorofuran-3-yl)methyl]ethanamine;ethane;bis(N-ethylacetamide);2-(ethylamino)ethenolate;N-ethylaniline;N-ethyl-1-benzothiophene-3-carboxamide;N-ethyl-1H-indole-3-carboxamide;N-ethyl-4-methylaniline;N-ethylpyridine-4-carboxamide;N-ethyl-1H-pyrrole-3-carboxamide;N-ethylquinoline-4-carboxamide;methane;1-methyl-4-prop-1-enylbenzene;bis(prop-1-enylbenzene);quinoline?
The InChIKey is IJEPNJKQNLNYSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12N2O.C11H12N2O.C11H11NOS.C10H12.C9H7N.C9H13N.2C9H10.C8H10N2O.C8H11N.C8H6S.C7H10ClNO.C7H10N2O.3C4H9NO.2C2H6.3CH4/c1-2-13-12(15)10-7-8-14-11-6-4-3-5-9(10)11;1-2-12-11(14)9-7-13-10-6-4-3-5-8(9)10;1-2-12-11(13)9-7-14-10-6-4-3-5-8(9)10;1-3-4-10-7-5-9(2)6-8-10;1-2-6-9-8(4-1)5-3-7-10-9;1-3-10-9-6-4-8(2)5-7-9;2*1-2-6-9-7-4-3-5-8-9;1-2-10-8(11)7-3-5-9-6-4-7;1-2-9-8-6-4-3-5-7-8;1-2-4-8-7(3-1)5-6-9-8;1-2-9-4-6-3-7(8)10-5-6;1-2-9-7(10)6-3-4-8-5-6;2*1-3-5-4(2)6;1-2-5-3-4-6;2*1-2;;;/h3-8H,2H2,1H3,(H,13,15);3-7,13H,2H2,1H3,(H,12,14);3-7H,2H2,1H3,(H,12,13);3-8H,1-2H3;1-7H;4-7,10H,3H2,1-2H3;2*2-8H,1H3;3-6H,2H2,1H3,(H,10,11);3-7,9H,2H2,1H3;1-6H;3,5,9H,2,4H2,1H3;3-5,8H,2H2,1H3,(H,9,10);2*3H2,1-2H3,(H,5,6);3-6H,2H2,1H3;2*1-2H3;3*1H4/p-1.
What are the key properties of 1-benzothiophene;N-[(5-chlorofuran-3-yl)methyl]ethanamine;ethane;bis(N-ethylacetamide);2-(ethylamino)ethenolate;N-ethylaniline;N-ethyl-1-benzothiophene-3-carboxamide;N-ethyl-1H-indole-3-carboxamide;N-ethyl-4-methylaniline;N-ethylpyridine-4-carboxamide;N-ethyl-1H-pyrrole-3-carboxamide;N-ethylquinoline-4-carboxamide;methane;1-methyl-4-prop-1-enylbenzene;bis(prop-1-enylbenzene);quinoline?
1-benzothiophene;N-[(5-chlorofuran-3-yl)methyl]ethanamine;ethane;bis(N-ethylacetamide);2-(ethylamino)ethenolate;N-ethylaniline;N-ethyl-1-benzothiophene-3-carboxamide;N-ethyl-1H-indole-3-carboxamide;N-ethyl-4-methylaniline;N-ethylpyridine-4-carboxamide;N-ethyl-1H-pyrrole-3-carboxamide;N-ethylquinoline-4-carboxamide;methane;1-methyl-4-prop-1-enylbenzene;bis(prop-1-enylbenzene);quinoline has a molecular weight of 2298.67 g/mol, XLogP of 32.01, 24 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene;N-[(5-chlorofuran-3-yl)methyl]ethanamine;ethane;bis(N-ethylacetamide);2-(ethylamino)ethenolate;N-ethylaniline;N-ethyl-1-benzothiophene-3-carboxamide;N-ethyl-1H-indole-3-carboxamide;N-ethyl-4-methylaniline;N-ethylpyridine-4-carboxamide;N-ethyl-1H-pyrrole-3-carboxamide;N-ethylquinoline-4-carboxamide;methane;1-methyl-4-prop-1-enylbenzene;bis(prop-1-enylbenzene);quinoline is sourced from PubChem (CID 158714898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).