1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide

C10H10F3N3OS2 — CID 6852193

IUPAC1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c2cc(C(=O)NCCS)sc21
InChIInChI=1S/C10H10F3N3OS2/c1-16-9-5(7(15-16)10(11,12)13)4-6(19-9)8(17)14-2-3-18/h4,18H,2-3H2,1H3,(H,14,17)
InChIKeyHDKGQVZBBSICLG-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.31
Rot. Bonds3

About 1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide

1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 6852193) has the molecular formula C10H10F3N3OS2 and a molecular weight of 309.34 g/mol. Its IUPAC name is 1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID6852193
Molecular FormulaC10H10F3N3OS2
Molecular Weight309.34 g/mol
Exact Mass309.02
IUPAC Name1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c2cc(C(=O)NCCS)sc21
InChIInChI=1S/C10H10F3N3OS2/c1-16-9-5(7(15-16)10(11,12)13)4-6(19-9)8(17)14-2-3-18/h4,18H,2-3H2,1H3,(H,14,17)
InChIKeyHDKGQVZBBSICLG-UHFFFAOYSA-N
XLogP2.31
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide (CID 6852193) is 1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c2cc(C(=O)NCCS)sc21.
What is the InChIKey of 1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is HDKGQVZBBSICLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3OS2/c1-16-9-5(7(15-16)10(11,12)13)4-6(19-9)8(17)14-2-3-18/h4,18H,2-3H2,1H3,(H,14,17).
What are the key properties of 1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 309.34 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 6852193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).