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

C18H21N3O2S — CID 7215080

IUPAC1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea
SMILESCc1ccc(N2C[C@@H](NC(=O)NCc3cccs3)CC2=O)cc1C
InChIInChI=1S/C18H21N3O2S/c1-12-5-6-15(8-13(12)2)21-11-14(9-17(21)22)20-18(23)19-10-16-4-3-7-24-16/h3-8,14H,9-11H2,1-2H3,(H2,19,20,23)/t14-/m0/s1
InChIKeyCLDZBEGXGSXJMT-AWEZNQCLSA-N
MW343.45 g/mol
LogP2.97
Rot. Bonds4

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

1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea (PubChem CID 7215080) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea
PubChem CID7215080
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea
SMILESCc1ccc(N2C[C@@H](NC(=O)NCc3cccs3)CC2=O)cc1C
InChIInChI=1S/C18H21N3O2S/c1-12-5-6-15(8-13(12)2)21-11-14(9-17(21)22)20-18(23)19-10-16-4-3-7-24-16/h3-8,14H,9-11H2,1-2H3,(H2,19,20,23)/t14-/m0/s1
InChIKeyCLDZBEGXGSXJMT-AWEZNQCLSA-N
XLogP2.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea
CID 7215891
1-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea
CID 7215180
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 848285
1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969553
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea
CID 7543292
1-[(4-chlorophenyl)methyl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543334
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543097
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543099
1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969554
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea
CID 7543385
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methoxyethyl)urea
CID 7215063
1-(2,2-diethoxyethyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543184

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea (CID 7215080) is 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea is Cc1ccc(N2C[C@@H](NC(=O)NCc3cccs3)CC2=O)cc1C.
What is the InChIKey of 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea?
The InChIKey is CLDZBEGXGSXJMT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12-5-6-15(8-13(12)2)21-11-14(9-17(21)22)20-18(23)19-10-16-4-3-7-24-16/h3-8,14H,9-11H2,1-2H3,(H2,19,20,23)/t14-/m0/s1.
What are the key properties of 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea?
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea has a molecular weight of 343.45 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 7215080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).