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;tert-butyl 4-[4-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;oxolan-3-amine;propane

C63H67Br2ClN12O8S2 — CID 157417891

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;tert-butyl 4-[4-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;oxolan-3-amine;propane

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;tert-butyl 4-[4-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;oxolan-3-amine;propane (PubChem CID 157417891) has the molecular formula C63H67Br2ClN12O8S2 and a molecular weight of 1379.70 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;tert-butyl 4-[4-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;oxolan-3-amine;propane.

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;tert-butyl 4-[4-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;oxolan-3-amine;propane
• PubChem CID: 157417891
• Molecular Formula: C63H67Br2ClN12O8S2
• Molecular Weight: 1379.70 g/mol
• Exact Mass: 1376.27
• 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;tert-butyl 4-[4-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;oxolan-3-amine;propane
• SMILES: CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.CCC.Cc1nc(Nc2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)cc2)c2sccc2n1.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1
• InChI: InChI=1S/C21H21N5O2S.C16H16ClN5O2.C10H8BrNO.C9H5BrO2S.C4H9NO.C3H8/c1-13-23-17-9-10-29-18(17)19(24-13)25-16-7-5-14(6-8-16)15-11-22-26(12-15)20(27)28-21(2,3)4;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/h5-12H,1-4H3,(H,23,24,25);4-9H,1-3H3,(H,18,20,21);2-5,12H,1H3;1-4H,(H,11,12);4H,1-3,5H2;3H2,1-2H3
• InChIKey: BPBHYRYQCLQIEA-UHFFFAOYSA-N
• XLogP: 17.04
• TPSA: 269.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1379.70
LogP ≤ 5	17.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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;tert-butyl 4-[4-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;oxolan-3-amine;propane?

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;tert-butyl 4-[4-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;oxolan-3-amine;propane (CID 157417891) 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;tert-butyl 4-[4-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;oxolan-3-amine;propane.

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;tert-butyl 4-[4-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;oxolan-3-amine;propane?

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;tert-butyl 4-[4-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;oxolan-3-amine;propane is CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.CCC.Cc1nc(Nc2ccc(-c3cnn(C(=O)OC(C)(C)C)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;tert-butyl 4-[4-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;oxolan-3-amine;propane?

The InChIKey is BPBHYRYQCLQIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S.C16H16ClN5O2.C10H8BrNO.C9H5BrO2S.C4H9NO.C3H8/c1-13-23-17-9-10-29-18(17)19(24-13)25-16-7-5-14(6-8-16)15-11-22-26(12-15)20(27)28-21(2,3)4;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/h5-12H,1-4H3,(H,23,24,25);4-9H,1-3H3,(H,18,20,21);2-5,12H,1H3;1-4H,(H,11,12);4H,1-3,5H2;3H2,1-2H3.

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;tert-butyl 4-[4-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;oxolan-3-amine;propane?

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;tert-butyl 4-[4-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;oxolan-3-amine;propane has a molecular weight of 1379.70 g/mol, XLogP of 17.04, 7 rotatable bonds, 5 hydrogen bond donors, and 20 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;tert-butyl 4-[4-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;oxolan-3-amine;propane is sourced from PubChem (CID 157417891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).