[(2R)-1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate

C24H31N3O6S — CID 135907097

About [(2R)-1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate

[(2R)-1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 135907097) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is [(2R)-1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate
• PubChem CID: 135907097
• Molecular Formula: C24H31N3O6S
• Molecular Weight: 489.59 g/mol
• Exact Mass: 489.19
• IUPAC Name: [(2R)-1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)sc2c1CCCC2
• InChI: InChI=1S/C24H31N3O6S/c1-7-32-21(30)17-14-10-8-9-11-15(14)34-20(17)26-18(28)13(3)33-22(31)16-12(2)25-23(24(4,5)6)27-19(16)29/h13H,7-11H2,1-6H3,(H,26,28)(H,25,27,29)/t13-/m1/s1
• InChIKey: SSVLEAMDDUVFGO-CYBMUJFWSA-N
• XLogP: 3.68
• TPSA: 127.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.59
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate?

The IUPAC name of [(2R)-1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate (CID 135907097) is [(2R)-1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for [(2R)-1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate?

The canonical SMILES for [(2R)-1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)sc2c1CCCC2.

What is the InChIKey of [(2R)-1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate?

The InChIKey is SSVLEAMDDUVFGO-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-7-32-21(30)17-14-10-8-9-11-15(14)34-20(17)26-18(28)13(3)33-22(31)16-12(2)25-23(24(4,5)6)27-19(16)29/h13H,7-11H2,1-6H3,(H,26,28)(H,25,27,29)/t13-/m1/s1.

What are the key properties of [(2R)-1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate?

[(2R)-1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 489.59 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 135907097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).