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;1-(3-chloro-4-pyridinyl)piperazine;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine

C63H64Br2Cl2N14O6S — CID 157166498

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;1-(3-chloro-4-pyridinyl)piperazine;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-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;1-(3-chloro-4-pyridinyl)piperazine;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine (PubChem CID 157166498) has the molecular formula C63H64Br2Cl2N14O6S and a molecular weight of 1376.08 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]indazole-1-carboxylate;1-(3-chloro-4-pyridinyl)piperazine;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;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-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;1-(3-chloro-4-pyridinyl)piperazine;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine
• PubChem CID: 157166498
• Molecular Formula: C63H64Br2Cl2N14O6S
• Molecular Weight: 1376.08 g/mol
• Exact Mass: 1372.26
• 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;1-(3-chloro-4-pyridinyl)piperazine;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine
• SMILES: CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.Cc1nccc(Nc2ccc(C3=CCN=C3)cc2)n1.Clc1cnccc1N1CCNCC1.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1
• InChI: InChI=1S/C16H16ClN5O2.C15H14N4.C10H8BrNO.C9H5BrO2S.C9H12ClN3.C4H9NO/c1-16(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;1-11-17-9-7-15(18-11)19-14-4-2-12(3-5-14)13-6-8-16-10-13;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;10-8-7-12-2-1-9(8)13-5-3-11-4-6-13;5-4-1-2-6-3-4/h4-9H,1-3H3,(H,18,20,21);2-7,9-10H,8H2,1H3,(H,17,18,19);2-5,12H,1H3;1-4H,(H,11,12);1-2,7,11H,3-6H2;4H,1-3,5H2
• InChIKey: AMYXMRXYRODTDV-UHFFFAOYSA-N
• XLogP: 14.38
• TPSA: 265.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1376.08
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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;1-(3-chloro-4-pyridinyl)piperazine;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;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-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;1-(3-chloro-4-pyridinyl)piperazine;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine (CID 157166498) 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;1-(3-chloro-4-pyridinyl)piperazine;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;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-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;1-(3-chloro-4-pyridinyl)piperazine;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;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-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;1-(3-chloro-4-pyridinyl)piperazine;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine is CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.Cc1nccc(Nc2ccc(C3=CCN=C3)cc2)n1.Clc1cnccc1N1CCNCC1.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;1-(3-chloro-4-pyridinyl)piperazine;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine?

The InChIKey is AMYXMRXYRODTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2.C15H14N4.C10H8BrNO.C9H5BrO2S.C9H12ClN3.C4H9NO/c1-16(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;1-11-17-9-7-15(18-11)19-14-4-2-12(3-5-14)13-6-8-16-10-13;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;10-8-7-12-2-1-9(8)13-5-3-11-4-6-13;5-4-1-2-6-3-4/h4-9H,1-3H3,(H,18,20,21);2-7,9-10H,8H2,1H3,(H,17,18,19);2-5,12H,1H3;1-4H,(H,11,12);1-2,7,11H,3-6H2;4H,1-3,5H2.

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;1-(3-chloro-4-pyridinyl)piperazine;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-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;1-(3-chloro-4-pyridinyl)piperazine;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine has a molecular weight of 1376.08 g/mol, XLogP of 14.38, 8 rotatable bonds, 6 hydrogen bond donors, and 19 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;1-(3-chloro-4-pyridinyl)piperazine;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine is sourced from PubChem (CID 157166498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).