5-(4-chlorophenyl)-6-cyclohexyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid

C31H39ClN4O4S — CID 11319370

IUPAC5-(4-chlorophenyl)-6-cyclohexyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCN1CCN(Cc2c(C(=O)O)sc3c(C4CCCCC4)c(-c4ccc(Cl)cc4)n(CC(=O)N4CCOCC4)c23)CC1
InChIInChI=1S/C31H39ClN4O4S/c1-33-11-13-34(14-12-33)19-24-28-30(41-29(24)31(38)39)26(21-5-3-2-4-6-21)27(22-7-9-23(32)10-8-22)36(28)20-25(37)35-15-17-40-18-16-35/h7-10,21H,2-6,11-20H2,1H3,(H,38,39)
InChIKeyXFHIYGFJQHPVRW-UHFFFAOYSA-N
MW599.20 g/mol
LogP5.38
Rot. Bonds7

About 5-(4-chlorophenyl)-6-cyclohexyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid

5-(4-chlorophenyl)-6-cyclohexyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 11319370) has the molecular formula C31H39ClN4O4S and a molecular weight of 599.20 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-cyclohexyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-6-cyclohexyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID11319370
Molecular FormulaC31H39ClN4O4S
Molecular Weight599.20 g/mol
Exact Mass598.24
IUPAC Name5-(4-chlorophenyl)-6-cyclohexyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCN1CCN(Cc2c(C(=O)O)sc3c(C4CCCCC4)c(-c4ccc(Cl)cc4)n(CC(=O)N4CCOCC4)c23)CC1
InChIInChI=1S/C31H39ClN4O4S/c1-33-11-13-34(14-12-33)19-24-28-30(41-29(24)31(38)39)26(21-5-3-2-4-6-21)27(22-7-9-23(32)10-8-22)36(28)20-25(37)35-15-17-40-18-16-35/h7-10,21H,2-6,11-20H2,1H3,(H,38,39)
InChIKeyXFHIYGFJQHPVRW-UHFFFAOYSA-N
XLogP5.38
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.20
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(4-chlorophenyl)-6-cyclohexyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid with MolForge

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Related Compounds

[5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(propan-2-ylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate
CID 69363726
[5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(pyridin-4-ylmethylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate
CID 69364810
[6-cyclohexyl-5-(4-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate
CID 69365422
3-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 141109632
3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-thiophen-3-ylindole-6-carboxylic acid
CID 10026886
5-(4-chlorophenyl)-6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11249722
2-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-1-morpholin-4-ylethanone;hydrochloride
CID 69075774
2-(4-chlorophenyl)-3-cyclohexyl-1-[2-oxo-2-(4-pentan-3-ylpiperazin-1-yl)ethyl]indole-6-carboxylic acid
CID 102184979
3-cyclohexyl-N-[(1-methylpiperidin-3-yl)methyl]-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenylindole-6-carboxamide
CID 11455732
2-[3-cyclohexyl-2-[4-(2-fluoro-3-pyridinyl)phenyl]indol-1-yl]-1-morpholin-4-ylethanone
CID 141146536
2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 51301699
3-[(3R)-1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
CID 42415670

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-6-cyclohexyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-6-cyclohexyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid (CID 11319370) is 5-(4-chlorophenyl)-6-cyclohexyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-6-cyclohexyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-6-cyclohexyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid is CN1CCN(Cc2c(C(=O)O)sc3c(C4CCCCC4)c(-c4ccc(Cl)cc4)n(CC(=O)N4CCOCC4)c23)CC1.
What is the InChIKey of 5-(4-chlorophenyl)-6-cyclohexyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is XFHIYGFJQHPVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN4O4S/c1-33-11-13-34(14-12-33)19-24-28-30(41-29(24)31(38)39)26(21-5-3-2-4-6-21)27(22-7-9-23(32)10-8-22)36(28)20-25(37)35-15-17-40-18-16-35/h7-10,21H,2-6,11-20H2,1H3,(H,38,39).
What are the key properties of 5-(4-chlorophenyl)-6-cyclohexyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
5-(4-chlorophenyl)-6-cyclohexyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 599.20 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-6-cyclohexyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 11319370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).