2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[3-(5-methylpyrazol-1-yl)phenyl]acetamide

C16H17N3O3S — CID 97210905

IUPAC2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[3-(5-methylpyrazol-1-yl)phenyl]acetamide
SMILESCc1ccnn1-c1cccc(NC(=O)C[C@H]2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C16H17N3O3S/c1-12-5-7-17-19(12)15-4-2-3-14(10-15)18-16(20)9-13-6-8-23(21,22)11-13/h2-8,10,13H,9,11H2,1H3,(H,18,20)/t13-/m1/s1
InChIKeyAUJAJMNKKFOLJD-CYBMUJFWSA-N
MW331.40 g/mol
LogP2.07
Rot. Bonds4

About 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[3-(5-methylpyrazol-1-yl)phenyl]acetamide

2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[3-(5-methylpyrazol-1-yl)phenyl]acetamide (PubChem CID 97210905) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[3-(5-methylpyrazol-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[3-(5-methylpyrazol-1-yl)phenyl]acetamide
PubChem CID97210905
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[3-(5-methylpyrazol-1-yl)phenyl]acetamide
SMILESCc1ccnn1-c1cccc(NC(=O)C[C@H]2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C16H17N3O3S/c1-12-5-7-17-19(12)15-4-2-3-14(10-15)18-16(20)9-13-6-8-23(21,22)11-13/h2-8,10,13H,9,11H2,1H3,(H,18,20)/t13-/m1/s1
InChIKeyAUJAJMNKKFOLJD-CYBMUJFWSA-N
XLogP2.07
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-ethylpiperidin-4-yl)-3-[3-(5-methylpyrazol-1-yl)phenyl]urea
CID 56827020
2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)acetamide
CID 1382298
4-acetyl-N-[3-(5-methylpyrazol-1-yl)phenyl]-1H-pyrrole-2-carboxamide
CID 51101782
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(5-methylpyrazol-1-yl)phenyl]-4-oxobutanamide
CID 56562791
2-(diethylamino)-N-[3-(5-methylpyrazol-1-yl)phenyl]-2-phenylacetamide
CID 56538997
(3R)-1-(3-methoxyphenyl)-N-[3-(5-methylpyrazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 52537693
1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 56554558
N-[5-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
CID 166404923
1-[cyclopropyl-(4-methoxyphenyl)methyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea
CID 56554718
2-chloro-N-[4-(5-methylpyrazol-1-yl)phenyl]acetamide
CID 166432157
N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2-pyrrolidin-2-ylacetamide
CID 119733243
5-[[3-(5-methylpyrazol-1-yl)anilino]methyl]thiophene-3-carboxamide
CID 75385201

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[3-(5-methylpyrazol-1-yl)phenyl]acetamide?
The IUPAC name of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[3-(5-methylpyrazol-1-yl)phenyl]acetamide (CID 97210905) is 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[3-(5-methylpyrazol-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[3-(5-methylpyrazol-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[3-(5-methylpyrazol-1-yl)phenyl]acetamide is Cc1ccnn1-c1cccc(NC(=O)C[C@H]2C=CS(=O)(=O)C2)c1.
What is the InChIKey of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[3-(5-methylpyrazol-1-yl)phenyl]acetamide?
The InChIKey is AUJAJMNKKFOLJD-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-12-5-7-17-19(12)15-4-2-3-14(10-15)18-16(20)9-13-6-8-23(21,22)11-13/h2-8,10,13H,9,11H2,1H3,(H,18,20)/t13-/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[3-(5-methylpyrazol-1-yl)phenyl]acetamide?
2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[3-(5-methylpyrazol-1-yl)phenyl]acetamide has a molecular weight of 331.40 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[3-(5-methylpyrazol-1-yl)phenyl]acetamide is sourced from PubChem (CID 97210905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).