1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylic acid

C21H22N2O4S — CID 127040767

IUPAC1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(Cn2c(C(=O)N3CCC(C(=O)O)CC3)cc3sccc32)cc1
InChIInChI=1S/C21H22N2O4S/c1-27-16-4-2-14(3-5-16)13-23-17-8-11-28-19(17)12-18(23)20(24)22-9-6-15(7-10-22)21(25)26/h2-5,8,11-12,15H,6-7,9-10,13H2,1H3,(H,25,26)
InChIKeyBAZAMCQPIOJVQW-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.70
Rot. Bonds5

About 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylic acid

1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylic acid (PubChem CID 127040767) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylic acid
PubChem CID127040767
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(Cn2c(C(=O)N3CCC(C(=O)O)CC3)cc3sccc32)cc1
InChIInChI=1S/C21H22N2O4S/c1-27-16-4-2-14(3-5-16)13-23-17-8-11-28-19(17)12-18(23)20(24)22-9-6-15(7-10-22)21(25)26/h2-5,8,11-12,15H,6-7,9-10,13H2,1H3,(H,25,26)
InChIKeyBAZAMCQPIOJVQW-UHFFFAOYSA-N
XLogP3.70
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylic acid (CID 127040767) is 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylic acid is COc1ccc(Cn2c(C(=O)N3CCC(C(=O)O)CC3)cc3sccc32)cc1.
What is the InChIKey of 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is BAZAMCQPIOJVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-27-16-4-2-14(3-5-16)13-23-17-8-11-28-19(17)12-18(23)20(24)22-9-6-15(7-10-22)21(25)26/h2-5,8,11-12,15H,6-7,9-10,13H2,1H3,(H,25,26).
What are the key properties of 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylic acid?
1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 398.48 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 127040767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).