1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea

C16H16ClN3O2S — CID 7215891

IUPAC1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)N[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H16ClN3O2S/c17-11-3-5-13(6-4-11)20-10-12(8-15(20)21)19-16(22)18-9-14-2-1-7-23-14/h1-7,12H,8-10H2,(H2,18,19,22)/t12-/m0/s1
InChIKeyTUWRQXBQHQDLRH-LBPRGKRZSA-N
MW349.84 g/mol
LogP3.01
Rot. Bonds4

About 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea

1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea (PubChem CID 7215891) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea
PubChem CID7215891
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Name1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)N[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H16ClN3O2S/c17-11-3-5-13(6-4-11)20-10-12(8-15(20)21)19-16(22)18-9-14-2-1-7-23-14/h1-7,12H,8-10H2,(H2,18,19,22)/t12-/m0/s1
InChIKeyTUWRQXBQHQDLRH-LBPRGKRZSA-N
XLogP3.01
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-2-thiophen-2-ylacetamide
CID 7255570
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea
CID 7215080
1-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea
CID 7215180
N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 7255580
1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2-hydroxyethyl)urea
CID 7548798
1-[(4-chlorophenyl)methyl]-3-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215724
1-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-[(2-methoxyphenyl)methyl]urea
CID 7548992
1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(oxolan-2-ylmethyl)urea
CID 18564498
1-[(4-chlorophenyl)methyl]-3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564309
1-[[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea
CID 40912799
1-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea
CID 40913216
1-[(4-chlorophenyl)methyl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543334

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea (CID 7215891) is 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea is O=C(NCc1cccs1)N[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea?
The InChIKey is TUWRQXBQHQDLRH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c17-11-3-5-13(6-4-11)20-10-12(8-15(20)21)19-16(22)18-9-14-2-1-7-23-14/h1-7,12H,8-10H2,(H2,18,19,22)/t12-/m0/s1.
What are the key properties of 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea?
1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea has a molecular weight of 349.84 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 7215891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).