N-[3-[benzyl(methyl)amino]propyl]-3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C27H27ClN4O2S — CID 4124736

IUPACN-[3-[benzyl(methyl)amino]propyl]-3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCN(CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)Cc1ccccc1
InChIInChI=1S/C27H27ClN4O2S/c1-31(17-19-6-3-2-4-7-19)15-5-14-29-25(33)21-10-13-23-24(16-21)30-27(35)32(26(23)34)18-20-8-11-22(28)12-9-20/h2-4,6-13,16H,5,14-15,17-18H2,1H3,(H,29,33)(H,30,35)
InChIKeyJTMRKLOTJUIIGB-UHFFFAOYSA-N
MW507.06 g/mol
LogP5.01
Rot. Bonds9

About N-[3-[benzyl(methyl)amino]propyl]-3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[3-[benzyl(methyl)amino]propyl]-3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 4124736) has the molecular formula C27H27ClN4O2S and a molecular weight of 507.06 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID4124736
Molecular FormulaC27H27ClN4O2S
Molecular Weight507.06 g/mol
Exact Mass506.15
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCN(CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)Cc1ccccc1
InChIInChI=1S/C27H27ClN4O2S/c1-31(17-19-6-3-2-4-7-19)15-5-14-29-25(33)21-10-13-23-24(16-21)30-27(35)32(26(23)34)18-20-8-11-22(28)12-9-20/h2-4,6-13,16H,5,14-15,17-18H2,1H3,(H,29,33)(H,30,35)
InChIKeyJTMRKLOTJUIIGB-UHFFFAOYSA-N
XLogP5.01
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.06
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 4124736) is N-[3-[benzyl(methyl)amino]propyl]-3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CN(CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is JTMRKLOTJUIIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2S/c1-31(17-19-6-3-2-4-7-19)15-5-14-29-25(33)21-10-13-23-24(16-21)30-27(35)32(26(23)34)18-20-8-11-22(28)12-9-20/h2-4,6-13,16H,5,14-15,17-18H2,1H3,(H,29,33)(H,30,35).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[3-[benzyl(methyl)amino]propyl]-3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 507.06 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4124736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).