6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]-1H-isoindole-1-carboxylate;N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-1H-indazol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine

C60H69Br2Cl2N13O6S — CID 161409639

IUPAC6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]-1H-isoindole-1-carboxylate;N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-1H-indazol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine
SMILESC.C.C/C=C\C(N)=C/N.CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)C1N=Cc2cc(Nc3ccnc(Cl)n3)ccc21.Cc1nc(Cl)nc(Nc2ccc3[nH]ncc3c2)c1C.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1
InChIInChI=1S/C17H17ClN4O2.C13H12ClN5.C10H8BrNO.C9H5BrO2S.C5H10N2.C4H9NO.2CH4/c1-17(2,3)24-15(23)14-12-5-4-11(8-10(12)9-20-14)21-13-6-7-19-16(18)22-13;1-7-8(2)16-13(14)18-12(7)17-10-3-4-11-9(5-10)6-15-19-11;1-6(13)9-4-7-2-3-8(11)5-10(7)12-9;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;1-2-3-5(7)4-6;5-4-1-2-6-3-4;;/h4-9,14H,1-3H3,(H,19,21,22);3-6H,1-2H3,(H,15,19)(H,16,17,18);2-5,12H,1H3;1-4H,(H,11,12);2-4H,6-7H2,1H3;4H,1-3,5H2;2*1H4/b;;;;3-2-,5-4+;;;
InChIKeyVVHKCSNWMWJDIH-KZYNXGEXSA-N
MW1331.08 g/mol
LogP14.88
Rot. Bonds8

About 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]-1H-isoindole-1-carboxylate;N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-1H-indazol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine

6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]-1H-isoindole-1-carboxylate;N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-1H-indazol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine (PubChem CID 161409639) has the molecular formula C60H69Br2Cl2N13O6S and a molecular weight of 1331.08 g/mol. Its IUPAC name is 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]-1H-isoindole-1-carboxylate;N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-1H-indazol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine.

Molecular Properties

Compound Name6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]-1H-isoindole-1-carboxylate;N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-1H-indazol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine
PubChem CID161409639
Molecular FormulaC60H69Br2Cl2N13O6S
Molecular Weight1331.08 g/mol
Exact Mass1327.30
IUPAC Name6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]-1H-isoindole-1-carboxylate;N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-1H-indazol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine
SMILESC.C.C/C=C\C(N)=C/N.CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)C1N=Cc2cc(Nc3ccnc(Cl)n3)ccc21.Cc1nc(Cl)nc(Nc2ccc3[nH]ncc3c2)c1C.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1
InChIInChI=1S/C17H17ClN4O2.C13H12ClN5.C10H8BrNO.C9H5BrO2S.C5H10N2.C4H9NO.2CH4/c1-17(2,3)24-15(23)14-12-5-4-11(8-10(12)9-20-14)21-13-6-7-19-16(18)22-13;1-7-8(2)16-13(14)18-12(7)17-10-3-4-11-9(5-10)6-15-19-11;1-6(13)9-4-7-2-3-8(11)5-10(7)12-9;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;1-2-3-5(7)4-6;5-4-1-2-6-3-4;;/h4-9,14H,1-3H3,(H,19,21,22);3-6H,1-2H3,(H,15,19)(H,16,17,18);2-5,12H,1H3;1-4H,(H,11,12);2-4H,6-7H2,1H3;4H,1-3,5H2;2*1H4/b;;;;3-2-,5-4+;;;
InChIKeyVVHKCSNWMWJDIH-KZYNXGEXSA-N
XLogP14.88
TPSA300.41 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001331.08
LogP ≤ 514.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]-1H-isoindole-1-carboxylate;N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-1H-indazol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine with MolForge

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Related Compounds

6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;N-(2-chloropyrimidin-4-yl)-4-methyl-1H-indazol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine
CID 158220202
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;N-(2-chloro-5-fluoropyrimidin-4-yl)-1H-isoindol-5-amine;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine
CID 159099418
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;N-(6-methoxy-2-methylpyrimidin-4-yl)-1H-indazol-5-amine;oxolan-3-amine;pyridazin-4-amine
CID 159487755
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-chloro-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine;methane;N-methylmethanamine;oxolan-3-amine
CID 160993691
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane;oxolan-3-amine;piperidine
CID 161383388
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane;1-methylpyrrolidin-3-amine;oxolan-3-amine
CID 160747307
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)ethanone;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine
CID 159850102
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 4-[4-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;oxolan-3-amine;propane
CID 157417891
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2,5-dichloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane
CID 161305090
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1,1-dimethylpiperazin-1-ium;oxolan-3-amine;chloride
CID 158962156
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-methylpyrazol-4-amine;oxolan-3-amine
CID 161261885
aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine
CID 160794810

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]-1H-isoindole-1-carboxylate;N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-1H-indazol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine?
The IUPAC name of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]-1H-isoindole-1-carboxylate;N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-1H-indazol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine (CID 161409639) is 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]-1H-isoindole-1-carboxylate;N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-1H-indazol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine.
What is the SMILES notation for 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]-1H-isoindole-1-carboxylate;N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-1H-indazol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine?
The canonical SMILES for 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]-1H-isoindole-1-carboxylate;N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-1H-indazol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine is C.C.C/C=C\C(N)=C/N.CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)C1N=Cc2cc(Nc3ccnc(Cl)n3)ccc21.Cc1nc(Cl)nc(Nc2ccc3[nH]ncc3c2)c1C.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1.
What is the InChIKey of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]-1H-isoindole-1-carboxylate;N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-1H-indazol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine?
The InChIKey is VVHKCSNWMWJDIH-KZYNXGEXSA-N. The full InChI is InChI=1S/C17H17ClN4O2.C13H12ClN5.C10H8BrNO.C9H5BrO2S.C5H10N2.C4H9NO.2CH4/c1-17(2,3)24-15(23)14-12-5-4-11(8-10(12)9-20-14)21-13-6-7-19-16(18)22-13;1-7-8(2)16-13(14)18-12(7)17-10-3-4-11-9(5-10)6-15-19-11;1-6(13)9-4-7-2-3-8(11)5-10(7)12-9;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;1-2-3-5(7)4-6;5-4-1-2-6-3-4;;/h4-9,14H,1-3H3,(H,19,21,22);3-6H,1-2H3,(H,15,19)(H,16,17,18);2-5,12H,1H3;1-4H,(H,11,12);2-4H,6-7H2,1H3;4H,1-3,5H2;2*1H4/b;;;;3-2-,5-4+;;;.
What are the key properties of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]-1H-isoindole-1-carboxylate;N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-1H-indazol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine?
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]-1H-isoindole-1-carboxylate;N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-1H-indazol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine has a molecular weight of 1331.08 g/mol, XLogP of 14.88, 8 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]-1H-isoindole-1-carboxylate;N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-1H-indazol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine is sourced from PubChem (CID 161409639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).