2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide

C20H21ClN2O3S — CID 8636018

IUPAC2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide
SMILESC[C@H](NCC(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O3S/c1-15(16-7-9-17(21)10-8-16)22-13-20(24)23(18-5-3-2-4-6-18)19-11-12-27(25,26)14-19/h2-12,15,19,22H,13-14H2,1H3/t15-,19+/m0/s1
InChIKeyLYTJNQZLKPEPME-HNAYVOBHSA-N
MW404.92 g/mol
LogP3.33
Rot. Bonds6

About 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide

2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide (PubChem CID 8636018) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide
PubChem CID8636018
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide
SMILESC[C@H](NCC(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O3S/c1-15(16-7-9-17(21)10-8-16)22-13-20(24)23(18-5-3-2-4-6-18)19-11-12-27(25,26)14-19/h2-12,15,19,22H,13-14H2,1H3/t15-,19+/m0/s1
InChIKeyLYTJNQZLKPEPME-HNAYVOBHSA-N
XLogP3.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 7486953
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide
CID 40642888
N-(4-chlorophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]pentanamide
CID 40505385
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylpentanamide
CID 40505612
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylbenzamide
CID 1382277
N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-ethoxybenzamide
CID 40505378
N-(4-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-methylbenzamide
CID 43954658
[2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 2-chlorobenzoate
CID 7775577
2-cyclohexyl-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 40506035
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetic acid
CID 81354147
N,N-diphenyl-2-(1-phenylethylamino)acetamide
CID 68968814
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-phenylacetamide
CID 17404791

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide (CID 8636018) is 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide is C[C@H](NCC(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide?
The InChIKey is LYTJNQZLKPEPME-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-15(16-7-9-17(21)10-8-16)22-13-20(24)23(18-5-3-2-4-6-18)19-11-12-27(25,26)14-19/h2-12,15,19,22H,13-14H2,1H3/t15-,19+/m0/s1.
What are the key properties of 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide?
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide has a molecular weight of 404.92 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide is sourced from PubChem (CID 8636018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).