methyl 6-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C16H19N3O2S2 — CID 2954899

IUPACmethyl 6-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)n2cc(C)cn2)sc2c1CCC(C)C2
InChIInChI=1S/C16H19N3O2S2/c1-9-4-5-11-12(6-9)23-14(13(11)15(20)21-3)18-16(22)19-8-10(2)7-17-19/h7-9H,4-6H2,1-3H3,(H,18,22)
InChIKeyHHKWPINJSKYWGK-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.41
Rot. Bonds2

About methyl 6-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2954899) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is methyl 6-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2954899
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Namemethyl 6-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)n2cc(C)cn2)sc2c1CCC(C)C2
InChIInChI=1S/C16H19N3O2S2/c1-9-4-5-11-12(6-9)23-14(13(11)15(20)21-3)18-16(22)19-8-10(2)7-17-19/h7-9H,4-6H2,1-3H3,(H,18,22)
InChIKeyHHKWPINJSKYWGK-UHFFFAOYSA-N
XLogP3.41
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2954899) is methyl 6-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=S)n2cc(C)cn2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 6-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HHKWPINJSKYWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c1-9-4-5-11-12(6-9)23-14(13(11)15(20)21-3)18-16(22)19-8-10(2)7-17-19/h7-9H,4-6H2,1-3H3,(H,18,22).
What are the key properties of methyl 6-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2954899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).