N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide

C13H13N3O3S2 — CID 97122536

IUPACN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H]3C=CS(=O)(=O)C3)n[nH]2)s1
InChIInChI=1S/C13H13N3O3S2/c1-8-2-3-12(20-8)10-6-11(16-15-10)13(17)14-9-4-5-21(18,19)7-9/h2-6,9H,7H2,1H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeyKDXKLZFBQVVDLI-VIFPVBQESA-N
MW323.40 g/mol
LogP1.49
Rot. Bonds3

About N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide (PubChem CID 97122536) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
PubChem CID97122536
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H]3C=CS(=O)(=O)C3)n[nH]2)s1
InChIInChI=1S/C13H13N3O3S2/c1-8-2-3-12(20-8)10-6-11(16-15-10)13(17)14-9-4-5-21(18,19)7-9/h2-6,9H,7H2,1H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeyKDXKLZFBQVVDLI-VIFPVBQESA-N
XLogP1.49
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]amino]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide (CID 97122536) is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)N[C@H]3C=CS(=O)(=O)C3)n[nH]2)s1.
What is the InChIKey of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The InChIKey is KDXKLZFBQVVDLI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13N3O3S2/c1-8-2-3-12(20-8)10-6-11(16-15-10)13(17)14-9-4-5-21(18,19)7-9/h2-6,9H,7H2,1H3,(H,14,17)(H,15,16)/t9-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide has a molecular weight of 323.40 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 97122536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).