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

C50H43Br2Cl3N10O5S — CID 161305090

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;2,5-dichloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane

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 (PubChem CID 161305090) has the molecular formula C50H43Br2Cl3N10O5S and a molecular weight of 1162.19 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;2,5-dichloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane.

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;2,5-dichloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane
• PubChem CID: 161305090
• Molecular Formula: C50H43Br2Cl3N10O5S
• Molecular Weight: 1162.19 g/mol
• Exact Mass: 1158.06
• 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;2,5-dichloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane
• SMILES: C.CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.Clc1ncc(Cl)c(Nc2ccc(C3=CCN=C3)cc2)n1.O=C(O)c1cc2ccc(Br)cc2s1
• InChI: InChI=1S/C16H16ClN5O2.C14H10Cl2N4.C10H8BrNO.C9H5BrO2S.CH4/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;15-12-8-18-14(16)20-13(12)19-11-3-1-9(2-4-11)10-5-6-17-7-10;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;/h4-9H,1-3H3,(H,18,20,21);1-5,7-8H,6H2,(H,18,19,20);2-5,12H,1H3;1-4H,(H,11,12);1H4
• InChIKey: VIDIAMJWDHIAFB-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 202.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.19
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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;2,5-dichloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane?

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;2,5-dichloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane (CID 161305090) 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;2,5-dichloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane.

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;2,5-dichloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane?

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;2,5-dichloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane is C.CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.Clc1ncc(Cl)c(Nc2ccc(C3=CCN=C3)cc2)n1.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;2,5-dichloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane?

The InChIKey is VIDIAMJWDHIAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2.C14H10Cl2N4.C10H8BrNO.C9H5BrO2S.CH4/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;15-12-8-18-14(16)20-13(12)19-11-3-1-9(2-4-11)10-5-6-17-7-10;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;/h4-9H,1-3H3,(H,18,20,21);1-5,7-8H,6H2,(H,18,19,20);2-5,12H,1H3;1-4H,(H,11,12);1H4.

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;2,5-dichloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane?

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 has a molecular weight of 1162.19 g/mol, XLogP of 15.13, 7 rotatable bonds, 4 hydrogen bond donors, and 14 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;2,5-dichloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane is sourced from PubChem (CID 161305090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).