1-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-3-thiophen-2-ylurea

C17H18ClN3O2S — CID 42464310

IUPAC1-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-3-thiophen-2-ylurea
SMILESO=C(Nc1cccs1)N[C@@H]1CC(=O)N(CCc2cccc(Cl)c2)C1
InChIInChI=1S/C17H18ClN3O2S/c18-13-4-1-3-12(9-13)6-7-21-11-14(10-16(21)22)19-17(23)20-15-5-2-8-24-15/h1-5,8-9,14H,6-7,10-11H2,(H2,19,20,23)/t14-/m1/s1
InChIKeyNSZHKAKTSNXJDE-CQSZACIVSA-N
MW363.87 g/mol
LogP3.37
Rot. Bonds5

About 1-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-3-thiophen-2-ylurea

1-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-3-thiophen-2-ylurea (PubChem CID 42464310) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is 1-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-3-thiophen-2-ylurea
PubChem CID42464310
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name1-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-3-thiophen-2-ylurea
SMILESO=C(Nc1cccs1)N[C@@H]1CC(=O)N(CCc2cccc(Cl)c2)C1
InChIInChI=1S/C17H18ClN3O2S/c18-13-4-1-3-12(9-13)6-7-21-11-14(10-16(21)22)19-17(23)20-15-5-2-8-24-15/h1-5,8-9,14H,6-7,10-11H2,(H2,19,20,23)/t14-/m1/s1
InChIKeyNSZHKAKTSNXJDE-CQSZACIVSA-N
XLogP3.37
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]acetamide
CID 25378968
1-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-3-propan-2-ylurea
CID 42395409
N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]propanamide
CID 42567385
N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]cyclobutanecarboxamide
CID 26329415
N-[1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 45177198
N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]but-2-ynamide
CID 26315273
N-[1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]furan-2-carboxamide
CID 45215931
4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 168688652
N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
CID 42377030
N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-1-oxidopyridin-1-ium-3-carboxamide
CID 42384857
(4R)-1-[2-(3-chlorophenyl)ethyl]-4-(cyclopropylmethylamino)pyrrolidin-2-one
CID 26406990
N-[4-[[[1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]acetamide
CID 45226939

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-3-thiophen-2-ylurea?
The IUPAC name of 1-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-3-thiophen-2-ylurea (CID 42464310) is 1-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-3-thiophen-2-ylurea.
What is the SMILES notation for 1-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-3-thiophen-2-ylurea?
The canonical SMILES for 1-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-3-thiophen-2-ylurea is O=C(Nc1cccs1)N[C@@H]1CC(=O)N(CCc2cccc(Cl)c2)C1.
What is the InChIKey of 1-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-3-thiophen-2-ylurea?
The InChIKey is NSZHKAKTSNXJDE-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c18-13-4-1-3-12(9-13)6-7-21-11-14(10-16(21)22)19-17(23)20-15-5-2-8-24-15/h1-5,8-9,14H,6-7,10-11H2,(H2,19,20,23)/t14-/m1/s1.
What are the key properties of 1-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-3-thiophen-2-ylurea?
1-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-3-thiophen-2-ylurea has a molecular weight of 363.87 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-3-thiophen-2-ylurea is sourced from PubChem (CID 42464310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).