(2S)-1-(thiophene-2-carbonyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide

C21H26N2O5S — CID 55940988

IUPAC(2S)-1-(thiophene-2-carbonyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(C(C)NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O5S/c1-13(14-11-16(26-2)19(28-4)17(12-14)27-3)22-20(24)15-7-5-9-23(15)21(25)18-8-6-10-29-18/h6,8,10-13,15H,5,7,9H2,1-4H3,(H,22,24)/t13?,15-/m0/s1
InChIKeySLUIGJAERBBUMY-WUJWULDRSA-N
MW418.52 g/mol
LogP3.26
Rot. Bonds7

About (2S)-1-(thiophene-2-carbonyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide

(2S)-1-(thiophene-2-carbonyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 55940988) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2S)-1-(thiophene-2-carbonyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(thiophene-2-carbonyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID55940988
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(2S)-1-(thiophene-2-carbonyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(C(C)NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O5S/c1-13(14-11-16(26-2)19(28-4)17(12-14)27-3)22-20(24)15-7-5-9-23(15)21(25)18-8-6-10-29-18/h6,8,10-13,15H,5,7,9H2,1-4H3,(H,22,24)/t13?,15-/m0/s1
InChIKeySLUIGJAERBBUMY-WUJWULDRSA-N
XLogP3.26
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 46580849
1-(thiophene-2-carbonyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 51150537
N-(1-naphthalen-1-ylethyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 47004895
2-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoic acid
CID 119224134
2-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]propanoic acid
CID 119348963
(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2559010
(2S)-N-[(2S)-1-hydroxybutan-2-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 97185302
N-(3,5-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 17406462
N-heptan-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 78768339
(2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 119364822
(2S)-N-(5-cyano-2-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 49182753
(2S)-N-[(2R)-octan-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 96563528

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(thiophene-2-carbonyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(thiophene-2-carbonyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide (CID 55940988) is (2S)-1-(thiophene-2-carbonyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(thiophene-2-carbonyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(thiophene-2-carbonyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide is COc1cc(C(C)NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc(OC)c1OC.
What is the InChIKey of (2S)-1-(thiophene-2-carbonyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is SLUIGJAERBBUMY-WUJWULDRSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-13(14-11-16(26-2)19(28-4)17(12-14)27-3)22-20(24)15-7-5-9-23(15)21(25)18-8-6-10-29-18/h6,8,10-13,15H,5,7,9H2,1-4H3,(H,22,24)/t13?,15-/m0/s1.
What are the key properties of (2S)-1-(thiophene-2-carbonyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
(2S)-1-(thiophene-2-carbonyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(thiophene-2-carbonyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55940988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).