(3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

C18H18ClFN2O2S — CID 30933762

IUPAC(3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCN(Cc1ccc(Cl)s1)C(=O)[C@H]1CC(=O)N(c2ccccc2F)C1
InChIInChI=1S/C18H18ClFN2O2S/c1-2-21(11-13-7-8-16(19)25-13)18(24)12-9-17(23)22(10-12)15-6-4-3-5-14(15)20/h3-8,12H,2,9-11H2,1H3/t12-/m0/s1
InChIKeyLPQFOKAVVWOBDL-LBPRGKRZSA-N
MW380.87 g/mol
LogP3.94
Rot. Bonds5

About (3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 30933762) has the molecular formula C18H18ClFN2O2S and a molecular weight of 380.87 g/mol. Its IUPAC name is (3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID30933762
Molecular FormulaC18H18ClFN2O2S
Molecular Weight380.87 g/mol
Exact Mass380.08
IUPAC Name(3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCN(Cc1ccc(Cl)s1)C(=O)[C@H]1CC(=O)N(c2ccccc2F)C1
InChIInChI=1S/C18H18ClFN2O2S/c1-2-21(11-13-7-8-16(19)25-13)18(24)12-9-17(23)22(10-12)15-6-4-3-5-14(15)20/h3-8,12H,2,9-11H2,1H3/t12-/m0/s1
InChIKeyLPQFOKAVVWOBDL-LBPRGKRZSA-N
XLogP3.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluorophenyl)-N,N-bis(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 18886103
2-[[1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-propylamino]acetic acid
CID 119205463
(3S)-N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dimethylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51970288
N-ethyl-1-(2-fluorophenyl)-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43052325
N-benzyl-1-(3-chloro-2-methylphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 113187488
(3S)-N,N-diethyl-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9350860
(3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-1-(2-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 8617656
2-[[1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 119209447
N-[(4-cyanophenyl)methyl]-1-(2-fluorophenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 55594138
N,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]acetamide
CID 55446956
3-[[1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-(2-methylpropyl)amino]propanoic acid
CID 119190608
1-(2-fluorophenyl)-5-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpyrrolidine-3-carboxamide
CID 46554924

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 30933762) is (3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is CCN(Cc1ccc(Cl)s1)C(=O)[C@H]1CC(=O)N(c2ccccc2F)C1.
What is the InChIKey of (3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is LPQFOKAVVWOBDL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClFN2O2S/c1-2-21(11-13-7-8-16(19)25-13)18(24)12-9-17(23)22(10-12)15-6-4-3-5-14(15)20/h3-8,12H,2,9-11H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 380.87 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 30933762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).