4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide

C20H22N4O2S2 — CID 3435276

About 4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide

4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 3435276) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
• PubChem CID: 3435276
• Molecular Formula: C20H22N4O2S2
• Molecular Weight: 414.56 g/mol
• Exact Mass: 414.12
• IUPAC Name: 4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
• SMILES: O=C(NCc1cccnc1)C1CCC(Cn2c(=S)[nH]c3ccsc3c2=O)CC1
• InChI: InChI=1S/C20H22N4O2S2/c25-18(22-11-14-2-1-8-21-10-14)15-5-3-13(4-6-15)12-24-19(26)17-16(7-9-28-17)23-20(24)27/h1-2,7-10,13,15H,3-6,11-12H2,(H,22,25)(H,23,27)
• InChIKey: DIWCCHQTSRIXSZ-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.56
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
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 4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide?

The IUPAC name of 4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide (CID 3435276) is 4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide?

The canonical SMILES for 4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide is O=C(NCc1cccnc1)C1CCC(Cn2c(=S)[nH]c3ccsc3c2=O)CC1.

What is the InChIKey of 4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide?

The InChIKey is DIWCCHQTSRIXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c25-18(22-11-14-2-1-8-21-10-14)15-5-3-13(4-6-15)12-24-19(26)17-16(7-9-28-17)23-20(24)27/h1-2,7-10,13,15H,3-6,11-12H2,(H,22,25)(H,23,27).

What are the key properties of 4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide?

4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 414.56 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 3435276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).