N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]thiophene-2-carboxamide

C35H33N3O7S — CID 11050513

About N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]thiophene-2-carboxamide

N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 11050513) has the molecular formula C35H33N3O7S and a molecular weight of 639.73 g/mol. Its IUPAC name is N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]thiophene-2-carboxamide
• PubChem CID: 11050513
• Molecular Formula: C35H33N3O7S
• Molecular Weight: 639.73 g/mol
• Exact Mass: 639.20
• IUPAC Name: N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]thiophene-2-carboxamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4cccs4)nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C35H33N3O7S/c1-42-26-14-10-24(11-15-26)35(23-7-4-3-5-8-23,25-12-16-27(43-2)17-13-25)44-22-29-28(39)21-32(45-29)38-19-18-31(37-34(38)41)36-33(40)30-9-6-20-46-30/h3-20,28-29,32,39H,21-22H2,1-2H3,(H,36,37,40,41)/t28-,29+,32+/m0/s1
• InChIKey: FJYFQTLJMQFNTQ-NPLMNSEMSA-N
• XLogP: 5.23
• TPSA: 121.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.73
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]thiophene-2-carboxamide?

The IUPAC name of N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]thiophene-2-carboxamide (CID 11050513) is N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]thiophene-2-carboxamide is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4cccs4)nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]thiophene-2-carboxamide?

The InChIKey is FJYFQTLJMQFNTQ-NPLMNSEMSA-N. The full InChI is InChI=1S/C35H33N3O7S/c1-42-26-14-10-24(11-15-26)35(23-7-4-3-5-8-23,25-12-16-27(43-2)17-13-25)44-22-29-28(39)21-32(45-29)38-19-18-31(37-34(38)41)36-33(40)30-9-6-20-46-30/h3-20,28-29,32,39H,21-22H2,1-2H3,(H,36,37,40,41)/t28-,29+,32+/m0/s1.

What are the key properties of N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]thiophene-2-carboxamide?

N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 639.73 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11050513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).