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-chloro-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine;methane;N-methylmethanamine;oxolan-3-amine

C56H61Br2Cl2N13O7S — CID 160993691

IUPAC6-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-chloro-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine;methane;N-methylmethanamine;oxolan-3-amine
SMILESC.CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.CNC.COc1cc(-c2cn[nH]c2)ccc1Nc1ccnc(Cl)n1.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1
InChIInChI=1S/C16H16ClN5O2.C14H12ClN5O.C10H8BrNO.C9H5BrO2S.C4H9NO.C2H7N.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;1-21-12-6-9(10-7-17-18-8-10)2-3-11(12)19-13-4-5-16-14(15)20-13;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;/h4-9H,1-3H3,(H,18,20,21);2-8H,1H3,(H,17,18)(H,16,19,20);2-5,12H,1H3;1-4H,(H,11,12);4H,1-3,5H2;3H,1-2H3;1H4
InChIKeyTUYPOVUXMLZXKZ-UHFFFAOYSA-N
MW1290.97 g/mol
LogP13.98
Rot. Bonds8

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-chloro-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine;methane;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;2-chloro-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine;methane;N-methylmethanamine;oxolan-3-amine (PubChem CID 160993691) has the molecular formula C56H61Br2Cl2N13O7S and a molecular weight of 1290.97 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-chloro-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine;methane;N-methylmethanamine;oxolan-3-amine.

Molecular Properties

Compound Name6-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-chloro-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine;methane;N-methylmethanamine;oxolan-3-amine
PubChem CID160993691
Molecular FormulaC56H61Br2Cl2N13O7S
Molecular Weight1290.97 g/mol
Exact Mass1287.23
IUPAC Name6-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-chloro-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine;methane;N-methylmethanamine;oxolan-3-amine
SMILESC.CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.CNC.COc1cc(-c2cn[nH]c2)ccc1Nc1ccnc(Cl)n1.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1
InChIInChI=1S/C16H16ClN5O2.C14H12ClN5O.C10H8BrNO.C9H5BrO2S.C4H9NO.C2H7N.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;1-21-12-6-9(10-7-17-18-8-10)2-3-11(12)19-13-4-5-16-14(15)20-13;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;/h4-9H,1-3H3,(H,18,20,21);2-8H,1H3,(H,17,18)(H,16,19,20);2-5,12H,1H3;1-4H,(H,11,12);4H,1-3,5H2;3H,1-2H3;1H4
InChIKeyTUYPOVUXMLZXKZ-UHFFFAOYSA-N
XLogP13.98
TPSA275.09 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001290.97
LogP ≤ 513.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Analyze 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-chloro-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine;methane;N-methylmethanamine;oxolan-3-amine with MolForge

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Related Compounds

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-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane;oxolan-3-amine;piperidine
CID 161383388
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;N-(2-chloropyrimidin-4-yl)-4-methyl-1H-indazol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine
CID 158220202
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;N-(6-methoxy-2-methylpyrimidin-4-yl)-1H-indazol-5-amine;oxolan-3-amine;pyridazin-4-amine
CID 159487755
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
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
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]-1H-isoindole-1-carboxylate;N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-1H-indazol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine
CID 161409639
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane;1-methylpyrrolidin-3-amine;oxolan-3-amine
CID 160747307
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-methylpyrazol-4-amine;oxolan-3-amine
CID 161261885
aniline;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;oxolan-3-amine
CID 159359568
aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine
CID 160794810
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-(1-methylpiperidin-4-yl)piperidin-3-amine;oxolan-3-amine;hydrochloride
CID 160582232
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)ethanone;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine
CID 159850102

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-chloro-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine;methane;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;2-chloro-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine;methane;N-methylmethanamine;oxolan-3-amine (CID 160993691) 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-chloro-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine;methane;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;2-chloro-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine;methane;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;2-chloro-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine;methane;N-methylmethanamine;oxolan-3-amine is C.CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.CNC.COc1cc(-c2cn[nH]c2)ccc1Nc1ccnc(Cl)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;2-chloro-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine;methane;N-methylmethanamine;oxolan-3-amine?
The InChIKey is TUYPOVUXMLZXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2.C14H12ClN5O.C10H8BrNO.C9H5BrO2S.C4H9NO.C2H7N.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;1-21-12-6-9(10-7-17-18-8-10)2-3-11(12)19-13-4-5-16-14(15)20-13;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;/h4-9H,1-3H3,(H,18,20,21);2-8H,1H3,(H,17,18)(H,16,19,20);2-5,12H,1H3;1-4H,(H,11,12);4H,1-3,5H2;3H,1-2H3;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-chloro-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine;methane;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;2-chloro-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine;methane;N-methylmethanamine;oxolan-3-amine has a molecular weight of 1290.97 g/mol, XLogP of 13.98, 8 rotatable bonds, 7 hydrogen bond donors, and 18 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-chloro-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine;methane;N-methylmethanamine;oxolan-3-amine is sourced from PubChem (CID 160993691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).