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

C29H36ClN3O3S — CID 11249722

IUPAC5-(4-chlorophenyl)-6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCN1CCCC(CN(C)C(=O)Cn2c(-c3ccc(Cl)cc3)c(C3CCCCC3)c3sc(C(=O)O)cc32)C1
InChIInChI=1S/C29H36ClN3O3S/c1-31-14-6-7-19(16-31)17-32(2)25(34)18-33-23-15-24(29(35)36)37-28(23)26(20-8-4-3-5-9-20)27(33)21-10-12-22(30)13-11-21/h10-13,15,19-20H,3-9,14,16-18H2,1-2H3,(H,35,36)
InChIKeyXJVIDSGOGXOVQM-UHFFFAOYSA-N
MW542.15 g/mol
LogP6.57
Rot. Bonds7

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

5-(4-chlorophenyl)-6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 11249722) has the molecular formula C29H36ClN3O3S and a molecular weight of 542.15 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID11249722
Molecular FormulaC29H36ClN3O3S
Molecular Weight542.15 g/mol
Exact Mass541.22
IUPAC Name5-(4-chlorophenyl)-6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCN1CCCC(CN(C)C(=O)Cn2c(-c3ccc(Cl)cc3)c(C3CCCCC3)c3sc(C(=O)O)cc32)C1
InChIInChI=1S/C29H36ClN3O3S/c1-31-14-6-7-19(16-31)17-32(2)25(34)18-33-23-15-24(29(35)36)37-28(23)26(20-8-4-3-5-9-20)27(33)21-10-12-22(30)13-11-21/h10-13,15,19-20H,3-9,14,16-18H2,1-2H3,(H,35,36)
InChIKeyXJVIDSGOGXOVQM-UHFFFAOYSA-N
XLogP6.57
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.15
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 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) is 5-(4-chlorophenyl)-6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid is CN1CCCC(CN(C)C(=O)Cn2c(-c3ccc(Cl)cc3)c(C3CCCCC3)c3sc(C(=O)O)cc32)C1.
What is the InChIKey of 5-(4-chlorophenyl)-6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is XJVIDSGOGXOVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O3S/c1-31-14-6-7-19(16-31)17-32(2)25(34)18-33-23-15-24(29(35)36)37-28(23)26(20-8-4-3-5-9-20)27(33)21-10-12-22(30)13-11-21/h10-13,15,19-20H,3-9,14,16-18H2,1-2H3,(H,35,36).
What are the key properties of 5-(4-chlorophenyl)-6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
5-(4-chlorophenyl)-6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 542.15 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 11249722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).