4-[2-(benzylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid

C29H30N2O4S — CID 11477599

IUPAC4-[2-(benzylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCOc1ccc(-c2c(C3CCCCC3)c3sc(C(=O)O)cc3n2CC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C29H30N2O4S/c1-35-22-14-12-21(13-15-22)27-26(20-10-6-3-7-11-20)28-23(16-24(36-28)29(33)34)31(27)18-25(32)30-17-19-8-4-2-5-9-19/h2,4-5,8-9,12-16,20H,3,6-7,10-11,17-18H2,1H3,(H,30,32)(H,33,34)
InChIKeyUUQWXTNZPWUMDG-UHFFFAOYSA-N
MW502.64 g/mol
LogP6.44
Rot. Bonds8

About 4-[2-(benzylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid

4-[2-(benzylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 11477599) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is 4-[2-(benzylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(benzylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID11477599
Molecular FormulaC29H30N2O4S
Molecular Weight502.64 g/mol
Exact Mass502.19
IUPAC Name4-[2-(benzylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCOc1ccc(-c2c(C3CCCCC3)c3sc(C(=O)O)cc3n2CC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C29H30N2O4S/c1-35-22-14-12-21(13-15-22)27-26(20-10-6-3-7-11-20)28-23(16-24(36-28)29(33)34)31(27)18-25(32)30-17-19-8-4-2-5-9-19/h2,4-5,8-9,12-16,20H,3,6-7,10-11,17-18H2,1H3,(H,30,32)(H,33,34)
InChIKeyUUQWXTNZPWUMDG-UHFFFAOYSA-N
XLogP6.44
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-(benzylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid (CID 11477599) is 4-[2-(benzylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(benzylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-(benzylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid is COc1ccc(-c2c(C3CCCCC3)c3sc(C(=O)O)cc3n2CC(=O)NCc2ccccc2)cc1.
What is the InChIKey of 4-[2-(benzylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is UUQWXTNZPWUMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-35-22-14-12-21(13-15-22)27-26(20-10-6-3-7-11-20)28-23(16-24(36-28)29(33)34)31(27)18-25(32)30-17-19-8-4-2-5-9-19/h2,4-5,8-9,12-16,20H,3,6-7,10-11,17-18H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 4-[2-(benzylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
4-[2-(benzylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 502.64 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 11477599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).