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

C55H58Br2Cl2N12O4S — CID 160747307

IUPAC6-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
SMILESC.CC(=O)c1cc2ccc(Br)cc2[nH]1.CN1CCC(N)C1.Clc1nccc(Nc2ccc(C3=CCN=C3)cc2)n1.Clc1nccc(Nc2ccc3c(c2)C=NC3)n1.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1
InChIInChI=1S/C14H11ClN4.C12H9ClN4.C10H8BrNO.C9H5BrO2S.C5H12N2.C4H9NO.CH4/c15-14-17-8-6-13(19-14)18-12-3-1-10(2-4-12)11-5-7-16-9-11;13-12-15-4-3-11(17-12)16-10-2-1-8-6-14-7-9(8)5-10;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;1-7-3-2-5(6)4-7;5-4-1-2-6-3-4;/h1-6,8-9H,7H2,(H,17,18,19);1-5,7H,6H2,(H,15,16,17);2-5,12H,1H3;1-4H,(H,11,12);5H,2-4,6H2,1H3;4H,1-3,5H2;1H4
InChIKeyRWIWCWOYDTYPLA-UHFFFAOYSA-N
MW1213.93 g/mol
LogP12.66
Rot. Bonds7

About 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

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 (PubChem CID 160747307) has the molecular formula C55H58Br2Cl2N12O4S and a molecular weight of 1213.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID160747307
Molecular FormulaC55H58Br2Cl2N12O4S
Molecular Weight1213.93 g/mol
Exact Mass1210.22
IUPAC Name6-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
SMILESC.CC(=O)c1cc2ccc(Br)cc2[nH]1.CN1CCC(N)C1.Clc1nccc(Nc2ccc(C3=CCN=C3)cc2)n1.Clc1nccc(Nc2ccc3c(c2)C=NC3)n1.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1
InChIInChI=1S/C14H11ClN4.C12H9ClN4.C10H8BrNO.C9H5BrO2S.C5H12N2.C4H9NO.CH4/c15-14-17-8-6-13(19-14)18-12-3-1-10(2-4-12)11-5-7-16-9-11;13-12-15-4-3-11(17-12)16-10-2-1-8-6-14-7-9(8)5-10;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;1-7-3-2-5(6)4-7;5-4-1-2-6-3-4;/h1-6,8-9H,7H2,(H,17,18,19);1-5,7H,6H2,(H,15,16,17);2-5,12H,1H3;1-4H,(H,11,12);5H,2-4,6H2,1H3;4H,1-3,5H2;1H4
InChIKeyRWIWCWOYDTYPLA-UHFFFAOYSA-N
XLogP12.66
TPSA235.01 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001213.93
LogP ≤ 512.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;N-(2-chloro-5-fluoropyrimidin-4-yl)-1H-isoindol-5-amine;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine
CID 159099418
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;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;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-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
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
aniline;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;oxolan-3-amine
CID 159359568
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1-methylpyrazol-4-amine;oxolan-3-amine
CID 161261885
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;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
aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine
CID 160794810

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(=O)c1cc2ccc(Br)cc2[nH]1.CN1CCC(N)C1.Clc1nccc(Nc2ccc(C3=CCN=C3)cc2)n1.Clc1nccc(Nc2ccc3c(c2)C=NC3)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;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?
The InChIKey is RWIWCWOYDTYPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4.C12H9ClN4.C10H8BrNO.C9H5BrO2S.C5H12N2.C4H9NO.CH4/c15-14-17-8-6-13(19-14)18-12-3-1-10(2-4-12)11-5-7-16-9-11;13-12-15-4-3-11(17-12)16-10-2-1-8-6-14-7-9(8)5-10;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;1-7-3-2-5(6)4-7;5-4-1-2-6-3-4;/h1-6,8-9H,7H2,(H,17,18,19);1-5,7H,6H2,(H,15,16,17);2-5,12H,1H3;1-4H,(H,11,12);5H,2-4,6H2,1H3;4H,1-3,5H2;1H4.
What are the key properties of 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?
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 has a molecular weight of 1213.93 g/mol, XLogP of 12.66, 7 rotatable bonds, 6 hydrogen bond donors, and 15 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;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 is sourced from PubChem (CID 160747307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).