methyl 2-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate

C27H27N3O5S — CID 47004184

About methyl 2-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate

methyl 2-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate (PubChem CID 47004184) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is methyl 2-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
• PubChem CID: 47004184
• Molecular Formula: C27H27N3O5S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.17
• IUPAC Name: methyl 2-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
• SMILES: COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N(Cc3ccccc3)C(C)C)nc2c1
• InChI: InChI=1S/C27H27N3O5S/c1-18(2)29(15-19-8-5-4-6-9-19)24(31)17-36-27-28-23-14-20(26(33)34-3)11-12-22(23)25(32)30(27)16-21-10-7-13-35-21/h4-14,18H,15-17H2,1-3H3
• InChIKey: BTUYMROECYLCES-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 94.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate?

The IUPAC name of methyl 2-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate (CID 47004184) is methyl 2-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate.

What is the SMILES notation for methyl 2-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate?

The canonical SMILES for methyl 2-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N(Cc3ccccc3)C(C)C)nc2c1.

What is the InChIKey of methyl 2-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate?

The InChIKey is BTUYMROECYLCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-18(2)29(15-19-8-5-4-6-9-19)24(31)17-36-27-28-23-14-20(26(33)34-3)11-12-22(23)25(32)30(27)16-21-10-7-13-35-21/h4-14,18H,15-17H2,1-3H3.

What are the key properties of methyl 2-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate?

methyl 2-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate has a molecular weight of 505.60 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 47004184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).