6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;3,4-diiminobut-1-en-1-amine;methane;oxolan-3-amine

C62H71Br2Cl2N15O8S — CID 157195674

About 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;3,4-diiminobut-1-en-1-amine;methane;oxolan-3-amine

6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;3,4-diiminobut-1-en-1-amine;methane;oxolan-3-amine (PubChem CID 157195674) has the molecular formula C62H71Br2Cl2N15O8S and a molecular weight of 1417.13 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-chloro-5-methylpyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;3,4-diiminobut-1-en-1-amine;methane;oxolan-3-amine.

Molecular Properties

• Compound Name: 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;3,4-diiminobut-1-en-1-amine;methane;oxolan-3-amine
• PubChem CID: 157195674
• Molecular Formula: C62H71Br2Cl2N15O8S
• Molecular Weight: 1417.13 g/mol
• Exact Mass: 1413.31
• IUPAC Name: 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;3,4-diiminobut-1-en-1-amine;methane;oxolan-3-amine
• SMILES: C.C.CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.Cc1cnc(Cl)nc1Nc1ccc2c(cnn2C(=O)OC(C)(C)C)c1.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1.[H]/N=C(C=CN)\C=N\[H]
• InChI: InChI=1S/C17H18ClN5O2.C16H16ClN5O2.C10H8BrNO.C9H5BrO2S.C4H7N3.C4H9NO.2CH4/c1-10-8-19-15(18)22-14(10)21-12-5-6-13-11(7-12)9-20-23(13)16(24)25-17(2,3)4;1-16(2,3)24-15(23)22-12-5-4-11(8-10(12)9-19-22)20-13-6-7-18-14(17)21-13;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;5-2-1-4(7)3-6;5-4-1-2-6-3-4;;/h5-9H,1-4H3,(H,19,21,22);4-9H,1-3H3,(H,18,20,21);2-5,12H,1H3;1-4H,(H,11,12);1-3,6-7H,5H2;4H,1-3,5H2;2*1H4/b;;;;2-1?,6-3+,7-4-
• InChIKey: BYAVELNZLVJCON-GHSIHTBHSA-N
• XLogP: 15.95
• TPSA: 342.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1417.13
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

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-chloro-5-methylpyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;3,4-diiminobut-1-en-1-amine;methane;oxolan-3-amine?

The IUPAC name of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;3,4-diiminobut-1-en-1-amine;methane;oxolan-3-amine (CID 157195674) is 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;3,4-diiminobut-1-en-1-amine;methane;oxolan-3-amine.

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-chloro-5-methylpyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;3,4-diiminobut-1-en-1-amine;methane;oxolan-3-amine?

The canonical SMILES for 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;3,4-diiminobut-1-en-1-amine;methane;oxolan-3-amine is C.C.CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.Cc1cnc(Cl)nc1Nc1ccc2c(cnn2C(=O)OC(C)(C)C)c1.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1.[H]/N=C(C=CN)\C=N\[H].

What is the InChIKey of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;3,4-diiminobut-1-en-1-amine;methane;oxolan-3-amine?

The InChIKey is BYAVELNZLVJCON-GHSIHTBHSA-N. The full InChI is InChI=1S/C17H18ClN5O2.C16H16ClN5O2.C10H8BrNO.C9H5BrO2S.C4H7N3.C4H9NO.2CH4/c1-10-8-19-15(18)22-14(10)21-12-5-6-13-11(7-12)9-20-23(13)16(24)25-17(2,3)4;1-16(2,3)24-15(23)22-12-5-4-11(8-10(12)9-19-22)20-13-6-7-18-14(17)21-13;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;5-2-1-4(7)3-6;5-4-1-2-6-3-4;;/h5-9H,1-4H3,(H,19,21,22);4-9H,1-3H3,(H,18,20,21);2-5,12H,1H3;1-4H,(H,11,12);1-3,6-7H,5H2;4H,1-3,5H2;2*1H4/b;;;;2-1?,6-3+,7-4-;;;.

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-chloro-5-methylpyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;3,4-diiminobut-1-en-1-amine;methane;oxolan-3-amine?

6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;3,4-diiminobut-1-en-1-amine;methane;oxolan-3-amine has a molecular weight of 1417.13 g/mol, XLogP of 15.95, 8 rotatable bonds, 8 hydrogen bond donors, and 22 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-chloro-5-methylpyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;3,4-diiminobut-1-en-1-amine;methane;oxolan-3-amine is sourced from PubChem (CID 157195674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).