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-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine;oxolan-3-amine;propan-2-amine

C59H61Br2ClN12O6S2 — CID 157304560

About 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-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine;oxolan-3-amine;propan-2-amine

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-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine;oxolan-3-amine;propan-2-amine (PubChem CID 157304560) has the molecular formula C59H61Br2ClN12O6S2 and a molecular weight of 1293.61 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]indazole-1-carboxylate;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine;oxolan-3-amine;propan-2-amine.

Molecular Properties

• Compound Name: 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-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine;oxolan-3-amine;propan-2-amine
• PubChem CID: 157304560
• Molecular Formula: C59H61Br2ClN12O6S2
• Molecular Weight: 1293.61 g/mol
• Exact Mass: 1290.23
• IUPAC Name: 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-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine;oxolan-3-amine;propan-2-amine
• SMILES: CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.CC(C)N.Cc1nc(Nc2ccc(C3=CCN=C3)cc2)c2sccc2n1.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1
• InChI: InChI=1S/C17H14N4S.C16H16ClN5O2.C10H8BrNO.C9H5BrO2S.C4H9NO.C3H9N/c1-11-19-15-7-9-22-16(15)17(20-11)21-14-4-2-12(3-5-14)13-6-8-18-10-13;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;5-4-1-2-6-3-4;1-3(2)4/h2-7,9-10H,8H2,1H3,(H,19,20,21);4-9H,1-3H3,(H,18,20,21);2-5,12H,1H3;1-4H,(H,11,12);4H,1-3,5H2;3H,4H2,1-2H3
• InChIKey: BCHNPRLZHASSPE-UHFFFAOYSA-N
• XLogP: 14.80
• TPSA: 263.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1293.61
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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]indazole-1-carboxylate;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine;oxolan-3-amine;propan-2-amine?

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]indazole-1-carboxylate;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine;oxolan-3-amine;propan-2-amine (CID 157304560) is 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-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine;oxolan-3-amine;propan-2-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-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine;oxolan-3-amine;propan-2-amine?

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]indazole-1-carboxylate;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine;oxolan-3-amine;propan-2-amine is CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.CC(C)N.Cc1nc(Nc2ccc(C3=CCN=C3)cc2)c2sccc2n1.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]indazole-1-carboxylate;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine;oxolan-3-amine;propan-2-amine?

The InChIKey is BCHNPRLZHASSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S.C16H16ClN5O2.C10H8BrNO.C9H5BrO2S.C4H9NO.C3H9N/c1-11-19-15-7-9-22-16(15)17(20-11)21-14-4-2-12(3-5-14)13-6-8-18-10-13;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;5-4-1-2-6-3-4;1-3(2)4/h2-7,9-10H,8H2,1H3,(H,19,20,21);4-9H,1-3H3,(H,18,20,21);2-5,12H,1H3;1-4H,(H,11,12);4H,1-3,5H2;3H,4H2,1-2H3.

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]indazole-1-carboxylate;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine;oxolan-3-amine;propan-2-amine?

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-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine;oxolan-3-amine;propan-2-amine has a molecular weight of 1293.61 g/mol, XLogP of 14.80, 7 rotatable bonds, 6 hydrogen bond donors, and 18 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]indazole-1-carboxylate;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine;oxolan-3-amine;propan-2-amine is sourced from PubChem (CID 157304560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).