N-ethyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide

C31H38N4O7S — CID 145320116

About N-ethyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide

N-ethyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide (PubChem CID 145320116) has the molecular formula C31H38N4O7S and a molecular weight of 610.73 g/mol. Its IUPAC name is N-ethyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: N-ethyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide
• PubChem CID: 145320116
• Molecular Formula: C31H38N4O7S
• Molecular Weight: 610.73 g/mol
• Exact Mass: 610.25
• IUPAC Name: N-ethyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide
• SMILES: CCNC(=O)C(C)(CC)n1c(=O)c2c(C)c(-c3ncco3)sc2n(C[C@H](OC2CCOCC2)c2ccccc2OC)c1=O
• InChI: InChI=1S/C31H38N4O7S/c1-6-31(4,29(37)32-7-2)35-27(36)24-19(3)25(26-33-14-17-41-26)43-28(24)34(30(35)38)18-23(42-20-12-15-40-16-13-20)21-10-8-9-11-22(21)39-5/h8-11,14,17,20,23H,6-7,12-13,15-16,18H2,1-5H3,(H,32,37)/t23-,31?/m0/s1
• InChIKey: KTSPQKXHUJZIKA-YNBNEFOKSA-N
• XLogP: 4.39
• TPSA: 126.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.73
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide?

The IUPAC name of N-ethyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide (CID 145320116) is N-ethyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide.

What is the SMILES notation for N-ethyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide?

The canonical SMILES for N-ethyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide is CCNC(=O)C(C)(CC)n1c(=O)c2c(C)c(-c3ncco3)sc2n(C[C@H](OC2CCOCC2)c2ccccc2OC)c1=O.

What is the InChIKey of N-ethyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide?

The InChIKey is KTSPQKXHUJZIKA-YNBNEFOKSA-N. The full InChI is InChI=1S/C31H38N4O7S/c1-6-31(4,29(37)32-7-2)35-27(36)24-19(3)25(26-33-14-17-41-26)43-28(24)34(30(35)38)18-23(42-20-12-15-40-16-13-20)21-10-8-9-11-22(21)39-5/h8-11,14,17,20,23H,6-7,12-13,15-16,18H2,1-5H3,(H,32,37)/t23-,31?/m0/s1.

What are the key properties of N-ethyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide?

N-ethyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide has a molecular weight of 610.73 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide is sourced from PubChem (CID 145320116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).