ethyl 2-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C21H22N6O4S2 — CID 24522691

About ethyl 2-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 24522691) has the molecular formula C21H22N6O4S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is ethyl 2-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 24522691
• Molecular Formula: C21H22N6O4S2
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.11
• IUPAC Name: ethyl 2-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc(C(C)Sc3nnnn3Cc3ccc(OC)cc3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C21H22N6O4S2/c1-5-31-20(29)16-11(2)15-18(28)22-17(23-19(15)33-16)12(3)32-21-24-25-26-27(21)10-13-6-8-14(30-4)9-7-13/h6-9,12H,5,10H2,1-4H3,(H,22,23,28)
• InChIKey: PRLAVCPQJPGAFH-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 124.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 24522691) is ethyl 2-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C(C)Sc3nnnn3Cc3ccc(OC)cc3)[nH]c(=O)c2c1C.

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

The InChIKey is PRLAVCPQJPGAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S2/c1-5-31-20(29)16-11(2)15-18(28)22-17(23-19(15)33-16)12(3)32-21-24-25-26-27(21)10-13-6-8-14(30-4)9-7-13/h6-9,12H,5,10H2,1-4H3,(H,22,23,28).

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

ethyl 2-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 486.58 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 24522691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).