6-isocyano-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one

C24H18N4OS2 — CID 155616906

IUPAC6-isocyano-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one
SMILES[C-]#[N+]c1ccc2c(c1)C(=O)N(c1ccccc1)C(c1ccc(-c3csc(C)n3)s1)N2C
InChIInChI=1S/C24H18N4OS2/c1-15-26-19(14-30-15)21-11-12-22(31-21)23-27(3)20-10-9-16(25-2)13-18(20)24(29)28(23)17-7-5-4-6-8-17/h4-14,23H,1,3H3
InChIKeyOIBDRCRIYNIYLK-UHFFFAOYSA-N
MW442.57 g/mol
LogP6.53
Rot. Bonds3

About 6-isocyano-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one

6-isocyano-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one (PubChem CID 155616906) has the molecular formula C24H18N4OS2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 6-isocyano-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one.

Molecular Properties

Compound Name6-isocyano-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one
PubChem CID155616906
Molecular FormulaC24H18N4OS2
Molecular Weight442.57 g/mol
Exact Mass442.09
IUPAC Name6-isocyano-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one
SMILES[C-]#[N+]c1ccc2c(c1)C(=O)N(c1ccccc1)C(c1ccc(-c3csc(C)n3)s1)N2C
InChIInChI=1S/C24H18N4OS2/c1-15-26-19(14-30-15)21-11-12-22(31-21)23-27(3)20-10-9-16(25-2)13-18(20)24(29)28(23)17-7-5-4-6-8-17/h4-14,23H,1,3H3
InChIKeyOIBDRCRIYNIYLK-UHFFFAOYSA-N
XLogP6.53
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 6-isocyano-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one?
The IUPAC name of 6-isocyano-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one (CID 155616906) is 6-isocyano-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one.
What is the SMILES notation for 6-isocyano-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one?
The canonical SMILES for 6-isocyano-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one is [C-]#[N+]c1ccc2c(c1)C(=O)N(c1ccccc1)C(c1ccc(-c3csc(C)n3)s1)N2C.
What is the InChIKey of 6-isocyano-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one?
The InChIKey is OIBDRCRIYNIYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4OS2/c1-15-26-19(14-30-15)21-11-12-22(31-21)23-27(3)20-10-9-16(25-2)13-18(20)24(29)28(23)17-7-5-4-6-8-17/h4-14,23H,1,3H3.
What are the key properties of 6-isocyano-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one?
6-isocyano-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one has a molecular weight of 442.57 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one is sourced from PubChem (CID 155616906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).