N-(5,6-dimethyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H17N3O2S3 — CID 5167304

About N-(5,6-dimethyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(5,6-dimethyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5167304) has the molecular formula C17H17N3O2S3 and a molecular weight of 391.54 g/mol. Its IUPAC name is N-(5,6-dimethyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(5,6-dimethyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 5167304
• Molecular Formula: C17H17N3O2S3
• Molecular Weight: 391.54 g/mol
• Exact Mass: 391.05
• IUPAC Name: N-(5,6-dimethyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1sc2[nH]c(=S)n(NC(=O)c3csc4c3CCCC4)c(=O)c2c1C
• InChI: InChI=1S/C17H17N3O2S3/c1-8-9(2)25-15-13(8)16(22)20(17(23)18-15)19-14(21)11-7-24-12-6-4-3-5-10(11)12/h7H,3-6H2,1-2H3,(H,18,23)(H,19,21)
• InChIKey: OTJNRUIZLDNBBB-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 66.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.54
LogP ≤ 5	4.06
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 N-(5,6-dimethyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-(5,6-dimethyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5167304) is N-(5,6-dimethyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-(5,6-dimethyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-(5,6-dimethyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1sc2[nH]c(=S)n(NC(=O)c3csc4c3CCCC4)c(=O)c2c1C.

What is the InChIKey of N-(5,6-dimethyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is OTJNRUIZLDNBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S3/c1-8-9(2)25-15-13(8)16(22)20(17(23)18-15)19-14(21)11-7-24-12-6-4-3-5-10(11)12/h7H,3-6H2,1-2H3,(H,18,23)(H,19,21).

What are the key properties of N-(5,6-dimethyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-(5,6-dimethyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 391.54 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5167304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).