(2R)-N-(2-ethoxyphenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide

C28H29N3O4S — CID 2413434

About (2R)-N-(2-ethoxyphenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide

(2R)-N-(2-ethoxyphenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide (PubChem CID 2413434) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is (2R)-N-(2-ethoxyphenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide.

Molecular Properties

• Compound Name: (2R)-N-(2-ethoxyphenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
• PubChem CID: 2413434
• Molecular Formula: C28H29N3O4S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.19
• IUPAC Name: (2R)-N-(2-ethoxyphenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
• SMILES: CCOc1ccccc1NC(=O)[C@H](Sc1nc2ccccc2c(=O)n1[C@H](C)COC)c1ccccc1
• InChI: InChI=1S/C28H29N3O4S/c1-4-35-24-17-11-10-16-23(24)29-26(32)25(20-12-6-5-7-13-20)36-28-30-22-15-9-8-14-21(22)27(33)31(28)19(2)18-34-3/h5-17,19,25H,4,18H2,1-3H3,(H,29,32)/t19-,25-/m1/s1
• InChIKey: UMSNUNKPPSNQIN-KBMIEXCESA-N
• XLogP: 5.47
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-ethoxyphenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide?

The IUPAC name of (2R)-N-(2-ethoxyphenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide (CID 2413434) is (2R)-N-(2-ethoxyphenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide.

What is the SMILES notation for (2R)-N-(2-ethoxyphenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide?

The canonical SMILES for (2R)-N-(2-ethoxyphenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide is CCOc1ccccc1NC(=O)[C@H](Sc1nc2ccccc2c(=O)n1[C@H](C)COC)c1ccccc1.

What is the InChIKey of (2R)-N-(2-ethoxyphenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide?

The InChIKey is UMSNUNKPPSNQIN-KBMIEXCESA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-4-35-24-17-11-10-16-23(24)29-26(32)25(20-12-6-5-7-13-20)36-28-30-22-15-9-8-14-21(22)27(33)31(28)19(2)18-34-3/h5-17,19,25H,4,18H2,1-3H3,(H,29,32)/t19-,25-/m1/s1.

What are the key properties of (2R)-N-(2-ethoxyphenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide?

(2R)-N-(2-ethoxyphenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide has a molecular weight of 503.62 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(2-ethoxyphenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide is sourced from PubChem (CID 2413434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).