N-[(4-chlorophenyl)methyl]-2-(3-hydroxyprop-1-ynyl)-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide

C21H19ClN2OS3 — CID 10204048

About N-[(4-chlorophenyl)methyl]-2-(3-hydroxyprop-1-ynyl)-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide

N-[(4-chlorophenyl)methyl]-2-(3-hydroxyprop-1-ynyl)-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide (PubChem CID 10204048) has the molecular formula C21H19ClN2OS3 and a molecular weight of 447.05 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(3-hydroxyprop-1-ynyl)-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-2-(3-hydroxyprop-1-ynyl)-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide
• PubChem CID: 10204048
• Molecular Formula: C21H19ClN2OS3
• Molecular Weight: 447.05 g/mol
• Exact Mass: 446.03
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-(3-hydroxyprop-1-ynyl)-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide
• SMILES: CC(C)n1cc(C(=S)NCc2ccc(Cl)cc2)c(=S)c2cc(C#CCO)sc21
• InChI: InChI=1S/C21H19ClN2OS3/c1-13(2)24-12-18(20(27)23-11-14-5-7-15(22)8-6-14)19(26)17-10-16(4-3-9-25)28-21(17)24/h5-8,10,12-13,25H,9,11H2,1-2H3,(H,23,27)
• InChIKey: ULFGZVHPVAPIFV-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 37.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.05
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(3-hydroxyprop-1-ynyl)-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(3-hydroxyprop-1-ynyl)-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide (CID 10204048) is N-[(4-chlorophenyl)methyl]-2-(3-hydroxyprop-1-ynyl)-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(3-hydroxyprop-1-ynyl)-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(3-hydroxyprop-1-ynyl)-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide is CC(C)n1cc(C(=S)NCc2ccc(Cl)cc2)c(=S)c2cc(C#CCO)sc21.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(3-hydroxyprop-1-ynyl)-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide?

The InChIKey is ULFGZVHPVAPIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2OS3/c1-13(2)24-12-18(20(27)23-11-14-5-7-15(22)8-6-14)19(26)17-10-16(4-3-9-25)28-21(17)24/h5-8,10,12-13,25H,9,11H2,1-2H3,(H,23,27).

What are the key properties of N-[(4-chlorophenyl)methyl]-2-(3-hydroxyprop-1-ynyl)-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide?

N-[(4-chlorophenyl)methyl]-2-(3-hydroxyprop-1-ynyl)-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide has a molecular weight of 447.05 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-(3-hydroxyprop-1-ynyl)-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide is sourced from PubChem (CID 10204048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).