N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-thiophen-3-ylpyrazol-1-yl)acetamide

C13H15N3O3S2 — CID 95153748

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-thiophen-3-ylpyrazol-1-yl)acetamide
SMILESO=C(Cn1ccc(-c2ccsc2)n1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H15N3O3S2/c17-13(14-11-3-6-21(18,19)9-11)7-16-4-1-12(15-16)10-2-5-20-8-10/h1-2,4-5,8,11H,3,6-7,9H2,(H,14,17)/t11-/m0/s1
InChIKeyVLQKLYHNXZNFSC-NSHDSACASA-N
MW325.42 g/mol
LogP0.91
Rot. Bonds4

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-thiophen-3-ylpyrazol-1-yl)acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-thiophen-3-ylpyrazol-1-yl)acetamide (PubChem CID 95153748) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-thiophen-3-ylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-thiophen-3-ylpyrazol-1-yl)acetamide
PubChem CID95153748
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-thiophen-3-ylpyrazol-1-yl)acetamide
SMILESO=C(Cn1ccc(-c2ccsc2)n1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H15N3O3S2/c17-13(14-11-3-6-21(18,19)9-11)7-16-4-1-12(15-16)10-2-5-20-8-10/h1-2,4-5,8,11H,3,6-7,9H2,(H,14,17)/t11-/m0/s1
InChIKeyVLQKLYHNXZNFSC-NSHDSACASA-N
XLogP0.91
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]acetamide
CID 95304705
N-(1,1-dioxothiolan-3-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 46558909
N-(1,1-dioxothiolan-3-yl)-2-pyrazol-1-ylacetamide
CID 110689965
(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125432180
(3-thiophen-3-ylpyrazol-1-yl)methanol
CID 121211936
2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30726667
N-(1,1-dioxothiolan-3-yl)-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 71896773
2-(3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 45148400
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide
CID 94819756
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide
CID 95153079
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]acetamide
CID 51973203
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7630234

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-thiophen-3-ylpyrazol-1-yl)acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-thiophen-3-ylpyrazol-1-yl)acetamide (CID 95153748) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-thiophen-3-ylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-thiophen-3-ylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-thiophen-3-ylpyrazol-1-yl)acetamide is O=C(Cn1ccc(-c2ccsc2)n1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-thiophen-3-ylpyrazol-1-yl)acetamide?
The InChIKey is VLQKLYHNXZNFSC-NSHDSACASA-N. The full InChI is InChI=1S/C13H15N3O3S2/c17-13(14-11-3-6-21(18,19)9-11)7-16-4-1-12(15-16)10-2-5-20-8-10/h1-2,4-5,8,11H,3,6-7,9H2,(H,14,17)/t11-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-thiophen-3-ylpyrazol-1-yl)acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-thiophen-3-ylpyrazol-1-yl)acetamide has a molecular weight of 325.42 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-thiophen-3-ylpyrazol-1-yl)acetamide is sourced from PubChem (CID 95153748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).