1-(4-fluorophenyl)-3-[(3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidin-3-yl]urea

C16H16FN3O2S — CID 122583025

IUPAC1-(4-fluorophenyl)-3-[(3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidin-3-yl]urea
SMILESCc1csc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C16H16FN3O2S/c1-9-6-13(23-8-9)12-7-18-15(21)14(12)20-16(22)19-11-4-2-10(17)3-5-11/h2-6,8,12,14H,7H2,1H3,(H,18,21)(H2,19,20,22)/t12-,14-/m0/s1
InChIKeyWRHDGFCLXDLOSY-JSGCOSHPSA-N
MW333.39 g/mol
LogP2.60
Rot. Bonds3

About 1-(4-fluorophenyl)-3-[(3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidin-3-yl]urea

1-(4-fluorophenyl)-3-[(3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidin-3-yl]urea (PubChem CID 122583025) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidin-3-yl]urea
PubChem CID122583025
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name1-(4-fluorophenyl)-3-[(3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidin-3-yl]urea
SMILESCc1csc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C16H16FN3O2S/c1-9-6-13(23-8-9)12-7-18-15(21)14(12)20-16(22)19-11-4-2-10(17)3-5-11/h2-6,8,12,14H,7H2,1H3,(H,18,21)(H2,19,20,22)/t12-,14-/m0/s1
InChIKeyWRHDGFCLXDLOSY-JSGCOSHPSA-N
XLogP2.60
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122583084
1-[(3S,4R)-4-(4-ethyl-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122582977
1-[(3R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 126669211
1-[(4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 118132943
1-[(3S,4R)-4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122582973
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 122582962
1-[(3S,4R)-4-(6-fluoro-1-hydroxy-2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122582892
1-[(3R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 134255085
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 122583171
4-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]benzoic acid
CID 122583028
1-(3,4-difluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 122583121
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122583094

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidin-3-yl]urea (CID 122583025) is 1-(4-fluorophenyl)-3-[(3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidin-3-yl]urea is Cc1csc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidin-3-yl]urea?
The InChIKey is WRHDGFCLXDLOSY-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c1-9-6-13(23-8-9)12-7-18-15(21)14(12)20-16(22)19-11-4-2-10(17)3-5-11/h2-6,8,12,14H,7H2,1H3,(H,18,21)(H2,19,20,22)/t12-,14-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[(3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidin-3-yl]urea?
1-(4-fluorophenyl)-3-[(3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidin-3-yl]urea has a molecular weight of 333.39 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 122583025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).