ethyl 2-[(1S)-1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C19H17N3O4S2 — CID 7756605

About ethyl 2-[(1S)-1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[(1S)-1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 7756605) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is ethyl 2-[(1S)-1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1S)-1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 7756605
• Molecular Formula: C19H17N3O4S2
• Molecular Weight: 415.50 g/mol
• Exact Mass: 415.07
• IUPAC Name: ethyl 2-[(1S)-1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc([C@H](C)Sc3nc4ccccc4o3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C19H17N3O4S2/c1-4-25-18(24)14-9(2)13-16(23)21-15(22-17(13)28-14)10(3)27-19-20-11-7-5-6-8-12(11)26-19/h5-8,10H,4H2,1-3H3,(H,21,22,23)/t10-/m0/s1
• InChIKey: MSJPIGQSLQJEDQ-JTQLQIEISA-N
• XLogP: 4.46
• TPSA: 98.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.50
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[(1S)-1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 7756605) is ethyl 2-[(1S)-1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[(1S)-1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[(1S)-1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc([C@H](C)Sc3nc4ccccc4o3)[nH]c(=O)c2c1C.

What is the InChIKey of ethyl 2-[(1S)-1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is MSJPIGQSLQJEDQ-JTQLQIEISA-N. The full InChI is InChI=1S/C19H17N3O4S2/c1-4-25-18(24)14-9(2)13-16(23)21-15(22-17(13)28-14)10(3)27-19-20-11-7-5-6-8-12(11)26-19/h5-8,10H,4H2,1-3H3,(H,21,22,23)/t10-/m0/s1.

What are the key properties of ethyl 2-[(1S)-1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 2-[(1S)-1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 415.50 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1S)-1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 7756605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).