4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid

C14H16N2O3S2 — CID 3565595

About 4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid

4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 3565595) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 3565595
• Molecular Formula: C14H16N2O3S2
• Molecular Weight: 324.43 g/mol
• Exact Mass: 324.06
• IUPAC Name: 4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)C1CCC(Cn2c(=S)[nH]c3ccsc3c2=O)CC1
• InChI: InChI=1S/C14H16N2O3S2/c17-12-11-10(5-6-21-11)15-14(20)16(12)7-8-1-3-9(4-2-8)13(18)19/h5-6,8-9H,1-4,7H2,(H,15,20)(H,18,19)
• InChIKey: OOOGTZBTQPPNHG-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 75.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.43
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid (CID 3565595) is 4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid is O=C(O)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]cyclohexane-1-carboxylic acid?

The InChIKey is OOOGTZBTQPPNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c17-12-11-10(5-6-21-11)15-14(20)16(12)7-8-1-3-9(4-2-8)13(18)19/h5-6,8-9H,1-4,7H2,(H,15,20)(H,18,19).

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

4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 324.43 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3565595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).