methyl 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C18H16N4O3S2 — CID 2085755

About methyl 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2085755) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is methyl 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 2085755
• Molecular Formula: C18H16N4O3S2
• Molecular Weight: 400.49 g/mol
• Exact Mass: 400.07
• IUPAC Name: methyl 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: COC(=O)c1sc2nc(CSc3nc4ccc(C)cc4[nH]3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C18H16N4O3S2/c1-8-4-5-10-11(6-8)20-18(19-10)26-7-12-21-15(23)13-9(2)14(17(24)25-3)27-16(13)22-12/h4-6H,7H2,1-3H3,(H,19,20)(H,21,22,23)
• InChIKey: NBHNVZVDZAWCNM-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 100.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.49
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of methyl 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 2085755) is methyl 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(CSc3nc4ccc(C)cc4[nH]3)[nH]c(=O)c2c1C.

What is the InChIKey of methyl 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is NBHNVZVDZAWCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c1-8-4-5-10-11(6-8)20-18(19-10)26-7-12-21-15(23)13-9(2)14(17(24)25-3)27-16(13)22-12/h4-6H,7H2,1-3H3,(H,19,20)(H,21,22,23).

What are the key properties of methyl 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

methyl 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 400.49 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2085755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).