methyl 3-[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

C29H28N4O4S — CID 46289170

About methyl 3-[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

methyl 3-[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 46289170) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is methyl 3-[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
• PubChem CID: 46289170
• Molecular Formula: C29H28N4O4S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.18
• IUPAC Name: methyl 3-[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
• SMILES: COC(=O)c1ccc2c(=O)n(-c3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)c(=S)[nH]c2c1
• InChI: InChI=1S/C29H28N4O4S/c1-37-28(36)21-9-12-24-25(17-21)31-29(38)33(27(24)35)23-10-7-20(8-11-23)26(34)30-22-13-15-32(16-14-22)18-19-5-3-2-4-6-19/h2-12,17,22H,13-16,18H2,1H3,(H,30,34)(H,31,38)
• InChIKey: ABYPMYRFGCPXIP-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?

The IUPAC name of methyl 3-[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 46289170) is methyl 3-[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.

What is the SMILES notation for methyl 3-[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?

The canonical SMILES for methyl 3-[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(-c3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)c(=S)[nH]c2c1.

What is the InChIKey of methyl 3-[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?

The InChIKey is ABYPMYRFGCPXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-37-28(36)21-9-12-24-25(17-21)31-29(38)33(27(24)35)23-10-7-20(8-11-23)26(34)30-22-13-15-32(16-14-22)18-19-5-3-2-4-6-19/h2-12,17,22H,13-16,18H2,1H3,(H,30,34)(H,31,38).

What are the key properties of methyl 3-[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?

methyl 3-[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 528.63 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 46289170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).