N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C24H28N4O3S — CID 92699787

About N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 92699787) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
• PubChem CID: 92699787
• Molecular Formula: C24H28N4O3S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.19
• IUPAC Name: N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
• SMILES: CCN1CCC[C@@H]1CNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=S)[nH]c2c1
• InChI: InChI=1S/C24H28N4O3S/c1-3-27-12-4-5-18(27)14-25-22(29)17-8-11-20-21(13-17)26-24(32)28(23(20)30)15-16-6-9-19(31-2)10-7-16/h6-11,13,18H,3-5,12,14-15H2,1-2H3,(H,25,29)(H,26,32)/t18-/m1/s1
• InChIKey: KJEGWIRKXQLVDT-GOSISDBHSA-N
• XLogP: 3.33
• TPSA: 79.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The IUPAC name of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 92699787) is N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

What is the SMILES notation for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The canonical SMILES for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCN1CCC[C@@H]1CNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=S)[nH]c2c1.

What is the InChIKey of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The InChIKey is KJEGWIRKXQLVDT-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-3-27-12-4-5-18(27)14-25-22(29)17-8-11-20-21(13-17)26-24(32)28(23(20)30)15-16-6-9-19(31-2)10-7-16/h6-11,13,18H,3-5,12,14-15H2,1-2H3,(H,25,29)(H,26,32)/t18-/m1/s1.

What are the key properties of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?

N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 92699787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).