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;5-chloro-2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;N-methylmethanamine;oxolan-3-amine

C56H58Br2Cl2N12O6S — CID 157318683

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;5-chloro-2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;N-methylmethanamine;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;5-chloro-2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;N-methylmethanamine;oxolan-3-amine (PubChem CID 157318683) has the molecular formula C56H58Br2Cl2N12O6S and a molecular weight of 1257.94 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;5-chloro-2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;N-methylmethanamine;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;5-chloro-2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;N-methylmethanamine;oxolan-3-amine
• PubChem CID: 157318683
• Molecular Formula: C56H58Br2Cl2N12O6S
• Molecular Weight: 1257.94 g/mol
• Exact Mass: 1254.21
• 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;5-chloro-2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;N-methylmethanamine;oxolan-3-amine
• SMILES: CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.CNC.Cc1ncc(Cl)c(Nc2ccc(C3=CCN=C3)cc2)n1.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1
• InChI: InChI=1S/C16H16ClN5O2.C15H13ClN4.C10H8BrNO.C9H5BrO2S.C4H9NO.C2H7N/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;1-10-18-9-14(16)15(19-10)20-13-4-2-11(3-5-13)12-6-7-17-8-12;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/h4-9H,1-3H3,(H,18,20,21);2-6,8-9H,7H2,1H3,(H,18,19,20);2-5,12H,1H3;1-4H,(H,11,12);4H,1-3,5H2;3H,1-2H3
• InChIKey: BDXDWFVGGZACPW-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 249.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1257.94
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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;5-chloro-2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;N-methylmethanamine;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;5-chloro-2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;N-methylmethanamine;oxolan-3-amine (CID 157318683) 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;5-chloro-2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;N-methylmethanamine;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;5-chloro-2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;N-methylmethanamine;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;5-chloro-2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;N-methylmethanamine;oxolan-3-amine is CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.CNC.Cc1ncc(Cl)c(Nc2ccc(C3=CCN=C3)cc2)n1.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;5-chloro-2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;N-methylmethanamine;oxolan-3-amine?

The InChIKey is BDXDWFVGGZACPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2.C15H13ClN4.C10H8BrNO.C9H5BrO2S.C4H9NO.C2H7N/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;1-10-18-9-14(16)15(19-10)20-13-4-2-11(3-5-13)12-6-7-17-8-12;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/h4-9H,1-3H3,(H,18,20,21);2-6,8-9H,7H2,1H3,(H,18,19,20);2-5,12H,1H3;1-4H,(H,11,12);4H,1-3,5H2;3H,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;5-chloro-2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;N-methylmethanamine;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;5-chloro-2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;N-methylmethanamine;oxolan-3-amine has a molecular weight of 1257.94 g/mol, XLogP of 13.72, 7 rotatable bonds, 6 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]indazole-1-carboxylate;5-chloro-2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;N-methylmethanamine;oxolan-3-amine is sourced from PubChem (CID 157318683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).