3-[[2-[(2S)-2-hydroxy-2-(5-methylthiophen-2-yl)ethyl]tetrazol-5-yl]methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C18H19N7O3S2 — CID 158470845

About 3-[[2-[(2S)-2-hydroxy-2-(5-methylthiophen-2-yl)ethyl]tetrazol-5-yl]methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

3-[[2-[(2S)-2-hydroxy-2-(5-methylthiophen-2-yl)ethyl]tetrazol-5-yl]methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 158470845) has the molecular formula C18H19N7O3S2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 3-[[2-[(2S)-2-hydroxy-2-(5-methylthiophen-2-yl)ethyl]tetrazol-5-yl]methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[(2S)-2-hydroxy-2-(5-methylthiophen-2-yl)ethyl]tetrazol-5-yl]methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 158470845
• Molecular Formula: C18H19N7O3S2
• Molecular Weight: 445.53 g/mol
• Exact Mass: 445.10
• IUPAC Name: 3-[[2-[(2S)-2-hydroxy-2-(5-methylthiophen-2-yl)ethyl]tetrazol-5-yl]methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: CNC(=O)c1sc2ncn(Cc3nnn(C[C@H](O)c4ccc(C)s4)n3)c(=O)c2c1C
• InChI: InChI=1S/C18H19N7O3S2/c1-9-4-5-12(29-9)11(26)6-25-22-13(21-23-25)7-24-8-20-17-14(18(24)28)10(2)15(30-17)16(27)19-3/h4-5,8,11,26H,6-7H2,1-3H3,(H,19,27)/t11-/m0/s1
• InChIKey: PCSUMCHEEPCRQY-NSHDSACASA-N
• XLogP: 1.26
• TPSA: 127.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.53
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S)-2-hydroxy-2-(5-methylthiophen-2-yl)ethyl]tetrazol-5-yl]methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 3-[[2-[(2S)-2-hydroxy-2-(5-methylthiophen-2-yl)ethyl]tetrazol-5-yl]methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 158470845) is 3-[[2-[(2S)-2-hydroxy-2-(5-methylthiophen-2-yl)ethyl]tetrazol-5-yl]methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 3-[[2-[(2S)-2-hydroxy-2-(5-methylthiophen-2-yl)ethyl]tetrazol-5-yl]methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 3-[[2-[(2S)-2-hydroxy-2-(5-methylthiophen-2-yl)ethyl]tetrazol-5-yl]methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is CNC(=O)c1sc2ncn(Cc3nnn(C[C@H](O)c4ccc(C)s4)n3)c(=O)c2c1C.

What is the InChIKey of 3-[[2-[(2S)-2-hydroxy-2-(5-methylthiophen-2-yl)ethyl]tetrazol-5-yl]methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is PCSUMCHEEPCRQY-NSHDSACASA-N. The full InChI is InChI=1S/C18H19N7O3S2/c1-9-4-5-12(29-9)11(26)6-25-22-13(21-23-25)7-24-8-20-17-14(18(24)28)10(2)15(30-17)16(27)19-3/h4-5,8,11,26H,6-7H2,1-3H3,(H,19,27)/t11-/m0/s1.

What are the key properties of 3-[[2-[(2S)-2-hydroxy-2-(5-methylthiophen-2-yl)ethyl]tetrazol-5-yl]methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?

3-[[2-[(2S)-2-hydroxy-2-(5-methylthiophen-2-yl)ethyl]tetrazol-5-yl]methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 445.53 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2S)-2-hydroxy-2-(5-methylthiophen-2-yl)ethyl]tetrazol-5-yl]methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 158470845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).