6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;(2S)-2-ethylmorpholine;methane;oxolan-3-amine

C62H71Br2Cl2N11O7S — CID 157432344

About 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;(2S)-2-ethylmorpholine;methane;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]indole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;(2S)-2-ethylmorpholine;methane;oxolan-3-amine (PubChem CID 157432344) has the molecular formula C62H71Br2Cl2N11O7S and a molecular weight of 1345.10 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]indole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;(2S)-2-ethylmorpholine;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-chloropyrimidin-4-yl)amino]indole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;(2S)-2-ethylmorpholine;methane;oxolan-3-amine
• PubChem CID: 157432344
• Molecular Formula: C62H71Br2Cl2N11O7S
• Molecular Weight: 1345.10 g/mol
• Exact Mass: 1341.30
• 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]indole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;(2S)-2-ethylmorpholine;methane;oxolan-3-amine
• SMILES: C.C.CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ccc2cc(Nc3ccnc(Cl)n3)ccc21.CC[C@H]1CNCCO1.Clc1nccc(Nc2ccc(C3=CCN=C3)cc2)n1.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1
• InChI: InChI=1S/C17H17ClN4O2.C14H11ClN4.C10H8BrNO.C9H5BrO2S.C6H13NO.C4H9NO.2CH4/c1-17(2,3)24-16(23)22-9-7-11-10-12(4-5-13(11)22)20-14-6-8-19-15(18)21-14;15-14-17-8-6-13(19-14)18-12-3-1-10(2-4-12)11-5-7-16-9-11;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;1-2-6-5-7-3-4-8-6;5-4-1-2-6-3-4;;/h4-10H,1-3H3,(H,19,20,21);1-6,8-9H,7H2,(H,17,18,19);2-5,12H,1H3;1-4H,(H,11,12);6-7H,2-5H2,1H3;4H,1-3,5H2;2*1H4/t;;;;6-;;;/m....0.../s1
• InChIKey: BQRPHTRFOJUPPE-UAOZFFCTSA-N
• XLogP: 15.84
• TPSA: 245.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1345.10
LogP ≤ 5	15.84
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]indole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;(2S)-2-ethylmorpholine;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-chloropyrimidin-4-yl)amino]indole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;(2S)-2-ethylmorpholine;methane;oxolan-3-amine (CID 157432344) is 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;(2S)-2-ethylmorpholine;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-chloropyrimidin-4-yl)amino]indole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;(2S)-2-ethylmorpholine;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-chloropyrimidin-4-yl)amino]indole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;(2S)-2-ethylmorpholine;methane;oxolan-3-amine is C.C.CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ccc2cc(Nc3ccnc(Cl)n3)ccc21.CC[C@H]1CNCCO1.Clc1nccc(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]indole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;(2S)-2-ethylmorpholine;methane;oxolan-3-amine?

The InChIKey is BQRPHTRFOJUPPE-UAOZFFCTSA-N. The full InChI is InChI=1S/C17H17ClN4O2.C14H11ClN4.C10H8BrNO.C9H5BrO2S.C6H13NO.C4H9NO.2CH4/c1-17(2,3)24-16(23)22-9-7-11-10-12(4-5-13(11)22)20-14-6-8-19-15(18)21-14;15-14-17-8-6-13(19-14)18-12-3-1-10(2-4-12)11-5-7-16-9-11;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;1-2-6-5-7-3-4-8-6;5-4-1-2-6-3-4;;/h4-10H,1-3H3,(H,19,20,21);1-6,8-9H,7H2,(H,17,18,19);2-5,12H,1H3;1-4H,(H,11,12);6-7H,2-5H2,1H3;4H,1-3,5H2;2*1H4/t;;;;6-;;;/m....0.../s1.

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]indole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;(2S)-2-ethylmorpholine;methane;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]indole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;(2S)-2-ethylmorpholine;methane;oxolan-3-amine has a molecular weight of 1345.10 g/mol, XLogP of 15.84, 8 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]indole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;(2S)-2-ethylmorpholine;methane;oxolan-3-amine is sourced from PubChem (CID 157432344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).