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;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine;N-(4,5,6-trimethylpyrimidin-2-yl)-1H-indazol-5-amine

C58H63Br2ClN14O6S — CID 157117867

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;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine;N-(4,5,6-trimethylpyrimidin-2-yl)-1H-indazol-5-amine
SMILESC/C=C\C(N)=C/N.CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.Cc1nc(Nc2ccc3[nH]ncc3c2)nc(C)c1C.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1
InChIInChI=1S/C16H16ClN5O2.C14H15N5.C10H8BrNO.C9H5BrO2S.C5H10N2.C4H9NO/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;1-8-9(2)16-14(17-10(8)3)18-12-4-5-13-11(6-12)7-15-19-13;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;1-2-3-5(7)4-6;5-4-1-2-6-3-4/h4-9H,1-3H3,(H,18,20,21);4-7H,1-3H3,(H,15,19)(H,16,17,18);2-5,12H,1H3;1-4H,(H,11,12);2-4H,6-7H2,1H3;4H,1-3,5H2/b;;;;3-2-,5-4+;
InChIKeyAHPQGXIYVUECBR-ZZGSGKKISA-N
MW1279.56 g/mol
LogP13.58
Rot. Bonds7

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;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine;N-(4,5,6-trimethylpyrimidin-2-yl)-1H-indazol-5-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;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine;N-(4,5,6-trimethylpyrimidin-2-yl)-1H-indazol-5-amine (PubChem CID 157117867) has the molecular formula C58H63Br2ClN14O6S and a molecular weight of 1279.56 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;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine;N-(4,5,6-trimethylpyrimidin-2-yl)-1H-indazol-5-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;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine;N-(4,5,6-trimethylpyrimidin-2-yl)-1H-indazol-5-amine
PubChem CID157117867
Molecular FormulaC58H63Br2ClN14O6S
Molecular Weight1279.56 g/mol
Exact Mass1276.28
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;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine;N-(4,5,6-trimethylpyrimidin-2-yl)-1H-indazol-5-amine
SMILESC/C=C\C(N)=C/N.CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.Cc1nc(Nc2ccc3[nH]ncc3c2)nc(C)c1C.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1
InChIInChI=1S/C16H16ClN5O2.C14H15N5.C10H8BrNO.C9H5BrO2S.C5H10N2.C4H9NO/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;1-8-9(2)16-14(17-10(8)3)18-12-4-5-13-11(6-12)7-15-19-13;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;1-2-3-5(7)4-6;5-4-1-2-6-3-4/h4-9H,1-3H3,(H,18,20,21);4-7H,1-3H3,(H,15,19)(H,16,17,18);2-5,12H,1H3;1-4H,(H,11,12);2-4H,6-7H2,1H3;4H,1-3,5H2/b;;;;3-2-,5-4+;
InChIKeyAHPQGXIYVUECBR-ZZGSGKKISA-N
XLogP13.58
TPSA305.87 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001279.56
LogP ≤ 513.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine;N-(4,5,6-trimethylpyrimidin-2-yl)-1H-indazol-5-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;tert-butyl 5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazole-1-carboxylate;oxolan-3-amine;pyridazin-4-amine
CID 160135855
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 5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazole-1-carboxylate
CID 160737453
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 5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazole-1-carboxylate;3,4-diiminobut-1-en-1-amine;methane;oxolan-3-amine
CID 161970252
azetidine-3-carbonitrile;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-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine
CID 157096196
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;1-(3-chloro-4-pyridinyl)piperazine;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine
CID 157166498
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-ethylethanamine;5-methoxy-2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine
CID 157184280
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;3,4-diiminobut-1-en-1-amine;methane;oxolan-3-amine
CID 157195674
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-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine;oxolan-3-amine;propan-2-amine
CID 157304560
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
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]indole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;(2S)-2-ethylmorpholine;methane;oxolan-3-amine
CID 157432344
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;1-methoxy-N-methylpropan-2-amine;oxolan-3-amine
CID 157496626

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;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine;N-(4,5,6-trimethylpyrimidin-2-yl)-1H-indazol-5-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;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine;N-(4,5,6-trimethylpyrimidin-2-yl)-1H-indazol-5-amine (CID 157117867) 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;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine;N-(4,5,6-trimethylpyrimidin-2-yl)-1H-indazol-5-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;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine;N-(4,5,6-trimethylpyrimidin-2-yl)-1H-indazol-5-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;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine;N-(4,5,6-trimethylpyrimidin-2-yl)-1H-indazol-5-amine is C/C=C\C(N)=C/N.CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.Cc1nc(Nc2ccc3[nH]ncc3c2)nc(C)c1C.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;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine;N-(4,5,6-trimethylpyrimidin-2-yl)-1H-indazol-5-amine?
The InChIKey is AHPQGXIYVUECBR-ZZGSGKKISA-N. The full InChI is InChI=1S/C16H16ClN5O2.C14H15N5.C10H8BrNO.C9H5BrO2S.C5H10N2.C4H9NO/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;1-8-9(2)16-14(17-10(8)3)18-12-4-5-13-11(6-12)7-15-19-13;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;1-2-3-5(7)4-6;5-4-1-2-6-3-4/h4-9H,1-3H3,(H,18,20,21);4-7H,1-3H3,(H,15,19)(H,16,17,18);2-5,12H,1H3;1-4H,(H,11,12);2-4H,6-7H2,1H3;4H,1-3,5H2/b;;;;3-2-,5-4+;.
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;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine;N-(4,5,6-trimethylpyrimidin-2-yl)-1H-indazol-5-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;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine;N-(4,5,6-trimethylpyrimidin-2-yl)-1H-indazol-5-amine has a molecular weight of 1279.56 g/mol, XLogP of 13.58, 7 rotatable bonds, 8 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;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine;N-(4,5,6-trimethylpyrimidin-2-yl)-1H-indazol-5-amine is sourced from PubChem (CID 157117867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).