methyl 2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H28N4O2S2 — CID 2957123

About methyl 2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2957123) has the molecular formula C20H28N4O2S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is methyl 2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 2957123
• Molecular Formula: C20H28N4O2S2
• Molecular Weight: 420.60 g/mol
• Exact Mass: 420.17
• IUPAC Name: methyl 2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCn1cc(CN(C)C(=S)Nc2sc3c(c2C(=O)OC)CCC(C)C3)c(C)n1
• InChI: InChI=1S/C20H28N4O2S2/c1-6-24-11-14(13(3)22-24)10-23(4)20(27)21-18-17(19(25)26-5)15-8-7-12(2)9-16(15)28-18/h11-12H,6-10H2,1-5H3,(H,21,27)
• InChIKey: MMINQPWCVPYAHN-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.60
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2957123) is methyl 2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCn1cc(CN(C)C(=S)Nc2sc3c(c2C(=O)OC)CCC(C)C3)c(C)n1.

What is the InChIKey of methyl 2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is MMINQPWCVPYAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S2/c1-6-24-11-14(13(3)22-24)10-23(4)20(27)21-18-17(19(25)26-5)15-8-7-12(2)9-16(15)28-18/h11-12H,6-10H2,1-5H3,(H,21,27).

What are the key properties of methyl 2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 420.60 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2957123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).