(3S,4S,5S)-5-(5-chlorothiophen-2-yl)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-nitropyrrolidin-2-one

C17H17ClN2O4S — CID 154598276

IUPAC(3S,4S,5S)-5-(5-chlorothiophen-2-yl)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-nitropyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)[C@@H](C)[C@H]([N+](=O)[O-])[C@H]2c2ccc(Cl)s2)cc1
InChIInChI=1S/C17H17ClN2O4S/c1-10-15(20(22)23)16(13-7-8-14(18)25-13)19(17(10)21)9-11-3-5-12(24-2)6-4-11/h3-8,10,15-16H,9H2,1-2H3/t10-,15-,16+/m0/s1
InChIKeyNJQGIQUTNJNWCA-CIISACIHSA-N
MW380.85 g/mol
LogP3.78
Rot. Bonds5

About (3S,4S,5S)-5-(5-chlorothiophen-2-yl)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-nitropyrrolidin-2-one

(3S,4S,5S)-5-(5-chlorothiophen-2-yl)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-nitropyrrolidin-2-one (PubChem CID 154598276) has the molecular formula C17H17ClN2O4S and a molecular weight of 380.85 g/mol. Its IUPAC name is (3S,4S,5S)-5-(5-chlorothiophen-2-yl)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-nitropyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-5-(5-chlorothiophen-2-yl)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-nitropyrrolidin-2-one
PubChem CID154598276
Molecular FormulaC17H17ClN2O4S
Molecular Weight380.85 g/mol
Exact Mass380.06
IUPAC Name(3S,4S,5S)-5-(5-chlorothiophen-2-yl)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-nitropyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)[C@@H](C)[C@H]([N+](=O)[O-])[C@H]2c2ccc(Cl)s2)cc1
InChIInChI=1S/C17H17ClN2O4S/c1-10-15(20(22)23)16(13-7-8-14(18)25-13)19(17(10)21)9-11-3-5-12(24-2)6-4-11/h3-8,10,15-16H,9H2,1-2H3/t10-,15-,16+/m0/s1
InChIKeyNJQGIQUTNJNWCA-CIISACIHSA-N
XLogP3.78
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-5-(5-chlorothiophen-2-yl)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-nitropyrrolidin-2-one?
The IUPAC name of (3S,4S,5S)-5-(5-chlorothiophen-2-yl)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-nitropyrrolidin-2-one (CID 154598276) is (3S,4S,5S)-5-(5-chlorothiophen-2-yl)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-nitropyrrolidin-2-one.
What is the SMILES notation for (3S,4S,5S)-5-(5-chlorothiophen-2-yl)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-nitropyrrolidin-2-one?
The canonical SMILES for (3S,4S,5S)-5-(5-chlorothiophen-2-yl)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-nitropyrrolidin-2-one is COc1ccc(CN2C(=O)[C@@H](C)[C@H]([N+](=O)[O-])[C@H]2c2ccc(Cl)s2)cc1.
What is the InChIKey of (3S,4S,5S)-5-(5-chlorothiophen-2-yl)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-nitropyrrolidin-2-one?
The InChIKey is NJQGIQUTNJNWCA-CIISACIHSA-N. The full InChI is InChI=1S/C17H17ClN2O4S/c1-10-15(20(22)23)16(13-7-8-14(18)25-13)19(17(10)21)9-11-3-5-12(24-2)6-4-11/h3-8,10,15-16H,9H2,1-2H3/t10-,15-,16+/m0/s1.
What are the key properties of (3S,4S,5S)-5-(5-chlorothiophen-2-yl)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-nitropyrrolidin-2-one?
(3S,4S,5S)-5-(5-chlorothiophen-2-yl)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-nitropyrrolidin-2-one has a molecular weight of 380.85 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-5-(5-chlorothiophen-2-yl)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-nitropyrrolidin-2-one is sourced from PubChem (CID 154598276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).