N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)sulfanylacetamide

C19H18FNO3S2 — CID 8886272

IUPACN-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1)N(Cc1ccccc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C19H18FNO3S2/c20-16-6-8-18(9-7-16)25-13-19(22)21(12-15-4-2-1-3-5-15)17-10-11-26(23,24)14-17/h1-11,17H,12-14H2/t17-/m0/s1
InChIKeyPRKXSQUWTCWFIW-KRWDZBQOSA-N
MW391.49 g/mol
LogP3.26
Rot. Bonds6

About N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)sulfanylacetamide

N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)sulfanylacetamide (PubChem CID 8886272) has the molecular formula C19H18FNO3S2 and a molecular weight of 391.49 g/mol. Its IUPAC name is N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)sulfanylacetamide
PubChem CID8886272
Molecular FormulaC19H18FNO3S2
Molecular Weight391.49 g/mol
Exact Mass391.07
IUPAC NameN-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1)N(Cc1ccccc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C19H18FNO3S2/c20-16-6-8-18(9-7-16)25-13-19(22)21(12-15-4-2-1-3-5-15)17-10-11-26(23,24)14-17/h1-11,17H,12-14H2/t17-/m0/s1
InChIKeyPRKXSQUWTCWFIW-KRWDZBQOSA-N
XLogP3.26
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-chloro-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
CID 93478726
N-benzyl-2-(4-fluorophenyl)sulfanyl-N-propylacetamide
CID 134028397
1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-methylthiourea
CID 8790363
1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylthiourea
CID 129360570
N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 8648835
N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8754136
[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-methoxybenzoate
CID 9011170
[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019711
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide
CID 18880283
[2-[benzyl-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644611
1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 8684407
2-[cyclopropyl-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid
CID 54945815

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)sulfanylacetamide (CID 8886272) is N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)sulfanylacetamide is O=C(CSc1ccc(F)cc1)N(Cc1ccccc1)[C@H]1C=CS(=O)(=O)C1.
What is the InChIKey of N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)sulfanylacetamide?
The InChIKey is PRKXSQUWTCWFIW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18FNO3S2/c20-16-6-8-18(9-7-16)25-13-19(22)21(12-15-4-2-1-3-5-15)17-10-11-26(23,24)14-17/h1-11,17H,12-14H2/t17-/m0/s1.
What are the key properties of N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)sulfanylacetamide?
N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)sulfanylacetamide has a molecular weight of 391.49 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 8886272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).