N-butan-2-yl-2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide

C33H44N6O6S — CID 129179368

About N-butan-2-yl-2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide

N-butan-2-yl-2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide (PubChem CID 129179368) has the molecular formula C33H44N6O6S and a molecular weight of 652.82 g/mol. Its IUPAC name is N-butan-2-yl-2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide
• PubChem CID: 129179368
• Molecular Formula: C33H44N6O6S
• Molecular Weight: 652.82 g/mol
• Exact Mass: 652.30
• IUPAC Name: N-butan-2-yl-2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide
• SMILES: CCC(C)NC(=O)C(C)(CC)n1c(=O)c2c(C)c(-n3nccn3)sc2n(C[C@H](OC2CCC(O)CC2)c2ccccc2OC)c1=O
• InChI: InChI=1S/C33H44N6O6S/c1-7-20(3)36-31(42)33(5,8-2)38-28(41)27-21(4)29(39-34-17-18-35-39)46-30(27)37(32(38)43)19-26(24-11-9-10-12-25(24)44-6)45-23-15-13-22(40)14-16-23/h9-12,17-18,20,22-23,26,40H,7-8,13-16,19H2,1-6H3,(H,36,42)/t20?,22?,23?,26-,33?/m0/s1
• InChIKey: HDCSYIPNUWBAAK-YIWNFIPMSA-N
• XLogP: 4.22
• TPSA: 142.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.82
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide?

The IUPAC name of N-butan-2-yl-2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide (CID 129179368) is N-butan-2-yl-2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide.

What is the SMILES notation for N-butan-2-yl-2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide?

The canonical SMILES for N-butan-2-yl-2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide is CCC(C)NC(=O)C(C)(CC)n1c(=O)c2c(C)c(-n3nccn3)sc2n(C[C@H](OC2CCC(O)CC2)c2ccccc2OC)c1=O.

What is the InChIKey of N-butan-2-yl-2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide?

The InChIKey is HDCSYIPNUWBAAK-YIWNFIPMSA-N. The full InChI is InChI=1S/C33H44N6O6S/c1-7-20(3)36-31(42)33(5,8-2)38-28(41)27-21(4)29(39-34-17-18-35-39)46-30(27)37(32(38)43)19-26(24-11-9-10-12-25(24)44-6)45-23-15-13-22(40)14-16-23/h9-12,17-18,20,22-23,26,40H,7-8,13-16,19H2,1-6H3,(H,36,42)/t20?,22?,23?,26-,33?/m0/s1.

What are the key properties of N-butan-2-yl-2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide?

N-butan-2-yl-2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide has a molecular weight of 652.82 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide is sourced from PubChem (CID 129179368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).