benzyl N-[2-(5-chlorothiophen-2-yl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate

C17H17ClN2O3S — CID 154598095

IUPACbenzyl N-[2-(5-chlorothiophen-2-yl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate
SMILESCC1C(=O)NC(c2ccc(Cl)s2)C1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H17ClN2O3S/c1-10-14(15(19-16(10)21)12-7-8-13(18)24-12)20-17(22)23-9-11-5-3-2-4-6-11/h2-8,10,14-15H,9H2,1H3,(H,19,21)(H,20,22)
InChIKeyGPDQRGTXHKXRSZ-UHFFFAOYSA-N
MW364.85 g/mol
LogP3.50
Rot. Bonds4

About benzyl N-[2-(5-chlorothiophen-2-yl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate

benzyl N-[2-(5-chlorothiophen-2-yl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate (PubChem CID 154598095) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is benzyl N-[2-(5-chlorothiophen-2-yl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(5-chlorothiophen-2-yl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate
PubChem CID154598095
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Namebenzyl N-[2-(5-chlorothiophen-2-yl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate
SMILESCC1C(=O)NC(c2ccc(Cl)s2)C1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H17ClN2O3S/c1-10-14(15(19-16(10)21)12-7-8-13(18)24-12)20-17(22)23-9-11-5-3-2-4-6-11/h2-8,10,14-15H,9H2,1H3,(H,19,21)(H,20,22)
InChIKeyGPDQRGTXHKXRSZ-UHFFFAOYSA-N
XLogP3.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2R,3S,4S)-2-(2-chlorophenyl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate
CID 154598009
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-[(2R,3R)-2-acetyl-4-oxoazetidin-3-yl]carbamate
CID 54247862
benzyl N-(2-acetyl-4-oxoazetidin-3-yl)carbamate
CID 54247861
benzyl N-[3-[(5-chlorothiophen-2-yl)methylamino]cyclobutyl]carbamate
CID 103393456
benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate
CID 96552542
(4-phenylphenyl)methyl N-[(2R,3R)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 86281418
benzyl N-[(2S,3S,4R)-4-ethyl-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl]carbamate
CID 11726901
methyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate
CID 14055711
benzyl N-[(2S,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]carbamate
CID 102288757
benzyl N-(3-azabicyclo[4.1.0]heptan-7-yl)carbamate
CID 117045629
benzyl N-[(3R,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]carbamate
CID 134846363

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(5-chlorothiophen-2-yl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[2-(5-chlorothiophen-2-yl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate (CID 154598095) is benzyl N-[2-(5-chlorothiophen-2-yl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[2-(5-chlorothiophen-2-yl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[2-(5-chlorothiophen-2-yl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate is CC1C(=O)NC(c2ccc(Cl)s2)C1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(5-chlorothiophen-2-yl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate?
The InChIKey is GPDQRGTXHKXRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-10-14(15(19-16(10)21)12-7-8-13(18)24-12)20-17(22)23-9-11-5-3-2-4-6-11/h2-8,10,14-15H,9H2,1H3,(H,19,21)(H,20,22).
What are the key properties of benzyl N-[2-(5-chlorothiophen-2-yl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate?
benzyl N-[2-(5-chlorothiophen-2-yl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate has a molecular weight of 364.85 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(5-chlorothiophen-2-yl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 154598095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).