1-[3-(4-thiophen-2-ylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid

C20H22N2O4S — CID 119355077

IUPAC1-[3-(4-thiophen-2-ylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CCCc1cccs1)Nc1cccc(C(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C20H22N2O4S/c23-18(8-2-6-17-7-3-11-27-17)21-16-5-1-4-14(12-16)19(24)22-10-9-15(13-22)20(25)26/h1,3-5,7,11-12,15H,2,6,8-10,13H2,(H,21,23)(H,25,26)
InChIKeyCQBLEVRBZMVBOT-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.26
Rot. Bonds7

About 1-[3-(4-thiophen-2-ylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid

1-[3-(4-thiophen-2-ylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119355077) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[3-(4-thiophen-2-ylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-thiophen-2-ylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID119355077
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name1-[3-(4-thiophen-2-ylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CCCc1cccs1)Nc1cccc(C(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C20H22N2O4S/c23-18(8-2-6-17-7-3-11-27-17)21-16-5-1-4-14(12-16)19(24)22-10-9-15(13-22)20(25)26/h1,3-5,7,11-12,15H,2,6,8-10,13H2,(H,21,23)(H,25,26)
InChIKeyCQBLEVRBZMVBOT-UHFFFAOYSA-N
XLogP3.26
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide;hydrochloride
CID 119412713
N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
CID 119486542
N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-4-thiophen-2-ylbutanamide
CID 56551130
N-[3-(4-aminopiperidine-1-carbonyl)phenyl]-4-thiophen-2-ylbutanamide;hydrochloride
CID 119376176
N-[3-[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
CID 55993255
N-[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
CID 55966949
N-(3-benzoylphenyl)-4-thiophen-2-ylbutanamide
CID 47092796
N-[3-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
CID 55967041
N-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
CID 55966434
(3S)-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 124703583
4-thiophen-2-yl-N-[3-(2-thiophen-3-ylpyrrolidine-1-carbonyl)phenyl]butanamide
CID 55961487
1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354635

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-thiophen-2-ylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(4-thiophen-2-ylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid (CID 119355077) is 1-[3-(4-thiophen-2-ylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-thiophen-2-ylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-thiophen-2-ylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid is O=C(CCCc1cccs1)Nc1cccc(C(=O)N2CCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[3-(4-thiophen-2-ylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CQBLEVRBZMVBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c23-18(8-2-6-17-7-3-11-27-17)21-16-5-1-4-14(12-16)19(24)22-10-9-15(13-22)20(25)26/h1,3-5,7,11-12,15H,2,6,8-10,13H2,(H,21,23)(H,25,26).
What are the key properties of 1-[3-(4-thiophen-2-ylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid?
1-[3-(4-thiophen-2-ylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 386.47 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-thiophen-2-ylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119355077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).