(2S)-1-(5,6-dihydroxy-1-benzothiophene-2-carbonyl)-N-phenylpyrrolidine-2-carboxamide

C20H18N2O4S — CID 164616638

IUPAC(2S)-1-(5,6-dihydroxy-1-benzothiophene-2-carbonyl)-N-phenylpyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1CCCN1C(=O)c1cc2cc(O)c(O)cc2s1
InChIInChI=1S/C20H18N2O4S/c23-15-9-12-10-18(27-17(12)11-16(15)24)20(26)22-8-4-7-14(22)19(25)21-13-5-2-1-3-6-13/h1-3,5-6,9-11,14,23-24H,4,7-8H2,(H,21,25)/t14-/m0/s1
InChIKeyYQWYZZLAJOUUEK-AWEZNQCLSA-N
MW382.44 g/mol
LogP3.56
Rot. Bonds3

About (2S)-1-(5,6-dihydroxy-1-benzothiophene-2-carbonyl)-N-phenylpyrrolidine-2-carboxamide

(2S)-1-(5,6-dihydroxy-1-benzothiophene-2-carbonyl)-N-phenylpyrrolidine-2-carboxamide (PubChem CID 164616638) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is (2S)-1-(5,6-dihydroxy-1-benzothiophene-2-carbonyl)-N-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(5,6-dihydroxy-1-benzothiophene-2-carbonyl)-N-phenylpyrrolidine-2-carboxamide
PubChem CID164616638
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name(2S)-1-(5,6-dihydroxy-1-benzothiophene-2-carbonyl)-N-phenylpyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1CCCN1C(=O)c1cc2cc(O)c(O)cc2s1
InChIInChI=1S/C20H18N2O4S/c23-15-9-12-10-18(27-17(12)11-16(15)24)20(26)22-8-4-7-14(22)19(25)21-13-5-2-1-3-6-13/h1-3,5-6,9-11,14,23-24H,4,7-8H2,(H,21,25)/t14-/m0/s1
InChIKeyYQWYZZLAJOUUEK-AWEZNQCLSA-N
XLogP3.56
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5,6-dihydroxy-N-phenyl-1-benzothiophene-2-carboxamide
CID 164618683
N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoacetamide
CID 14255947
N-[4-[6-hydroxy-3-[3-methyl-4-(pyrrolidin-1-ylmethyl)benzoyl]-1-benzothiophen-2-yl]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 21336670
N-(2-amino-5-thiophen-2-ylphenyl)-5,6-dihydroxy-1-benzothiophene-2-carboxamide
CID 70335885
[5-[1-[1-(3,4-Dihydroxyphenyl)cyclopropyl]ethenylamino]-1-benzothiophen-2-yl]-pyrrolidin-1-ylmethanone
CID 89329014
N-[2-[2-[(3,4-dihydroxybenzoyl)amino]ethyl-[2-[(2-methyl-1-benzothiophen-5-yl)amino]-2-oxoethyl]amino]ethyl]-3,4-dihydroxybenzamide
CID 118049487
N-(2-aminophenyl)-5-hydroxy-1-benzothiophene-2-carboxamide
CID 141093989
6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide
CID 167172092
N-[3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]thiophene-2-carboxamide
CID 178833483
N-[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]thiophene-2-carboxamide
CID 178833528
[2-[(5-Hydroxy-1-benzothiophene-2-carbonyl)amino]phenyl]carbamic acid
CID 18455659
N-[3-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 78820404

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5,6-dihydroxy-1-benzothiophene-2-carbonyl)-N-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(5,6-dihydroxy-1-benzothiophene-2-carbonyl)-N-phenylpyrrolidine-2-carboxamide (CID 164616638) is (2S)-1-(5,6-dihydroxy-1-benzothiophene-2-carbonyl)-N-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(5,6-dihydroxy-1-benzothiophene-2-carbonyl)-N-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(5,6-dihydroxy-1-benzothiophene-2-carbonyl)-N-phenylpyrrolidine-2-carboxamide is O=C(Nc1ccccc1)[C@@H]1CCCN1C(=O)c1cc2cc(O)c(O)cc2s1.
What is the InChIKey of (2S)-1-(5,6-dihydroxy-1-benzothiophene-2-carbonyl)-N-phenylpyrrolidine-2-carboxamide?
The InChIKey is YQWYZZLAJOUUEK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18N2O4S/c23-15-9-12-10-18(27-17(12)11-16(15)24)20(26)22-8-4-7-14(22)19(25)21-13-5-2-1-3-6-13/h1-3,5-6,9-11,14,23-24H,4,7-8H2,(H,21,25)/t14-/m0/s1.
What are the key properties of (2S)-1-(5,6-dihydroxy-1-benzothiophene-2-carbonyl)-N-phenylpyrrolidine-2-carboxamide?
(2S)-1-(5,6-dihydroxy-1-benzothiophene-2-carbonyl)-N-phenylpyrrolidine-2-carboxamide has a molecular weight of 382.44 g/mol, XLogP of 3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5,6-dihydroxy-1-benzothiophene-2-carbonyl)-N-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 164616638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).