N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C27H25N3O2S — CID 24536526

IUPACN-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NCCC(c3ccccc3)c3ccccc3)ccc2c1=O
InChIInChI=1S/C27H25N3O2S/c1-2-17-30-26(32)23-14-13-21(18-24(23)29-27(30)33)25(31)28-16-15-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h2-14,18,22H,1,15-17H2,(H,28,31)(H,29,33)
InChIKeyKYGRSDIBRYXXGS-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.20
Rot. Bonds8

About N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 24536526) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID24536526
Molecular FormulaC27H25N3O2S
Molecular Weight455.58 g/mol
Exact Mass455.17
IUPAC NameN-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NCCC(c3ccccc3)c3ccccc3)ccc2c1=O
InChIInChI=1S/C27H25N3O2S/c1-2-17-30-26(32)23-14-13-21(18-24(23)29-27(30)33)25(31)28-16-15-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h2-14,18,22H,1,15-17H2,(H,28,31)(H,29,33)
InChIKeyKYGRSDIBRYXXGS-UHFFFAOYSA-N
XLogP5.20
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 24536526) is N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)NCCC(c3ccccc3)c3ccccc3)ccc2c1=O.
What is the InChIKey of N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is KYGRSDIBRYXXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-2-17-30-26(32)23-14-13-21(18-24(23)29-27(30)33)25(31)28-16-15-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h2-14,18,22H,1,15-17H2,(H,28,31)(H,29,33).
What are the key properties of N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 455.58 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 24536526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).