N-[4-(1H-benzimidazol-2-yl)phenyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C24H19N5O2S — CID 24678868

IUPACN-[4-(1H-benzimidazol-2-yl)phenyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)ccc2c1=O
InChIInChI=1S/C24H19N5O2S/c1-2-29-23(31)17-12-9-15(13-20(17)28-24(29)32)22(30)25-16-10-7-14(8-11-16)21-26-18-5-3-4-6-19(18)27-21/h3-13H,2H2,1H3,(H,25,30)(H,26,27)(H,28,32)
InChIKeySRUBCVGHXFDBIW-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.87
Rot. Bonds4

About N-[4-(1H-benzimidazol-2-yl)phenyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[4-(1H-benzimidazol-2-yl)phenyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 24678868) has the molecular formula C24H19N5O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-yl)phenyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[4-(1H-benzimidazol-2-yl)phenyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID24678868
Molecular FormulaC24H19N5O2S
Molecular Weight441.52 g/mol
Exact Mass441.13
IUPAC NameN-[4-(1H-benzimidazol-2-yl)phenyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)ccc2c1=O
InChIInChI=1S/C24H19N5O2S/c1-2-29-23(31)17-12-9-15(13-20(17)28-24(29)32)22(30)25-16-10-7-14(8-11-16)21-26-18-5-3-4-6-19(18)27-21/h3-13H,2H2,1H3,(H,25,30)(H,26,27)(H,28,32)
InChIKeySRUBCVGHXFDBIW-UHFFFAOYSA-N
XLogP4.87
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-(1H-benzimidazol-2-yl)phenyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

3-ethyl-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24605772
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-bromobenzamide
CID 3011124
N-dibenzofuran-2-yl-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24667542
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 17360602
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 2479214
4-oxo-3-pentyl-N-(4-phenoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4245447
3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24622883
3-ethyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60517563
3-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24677303
3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27660271
3-ethyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 34377315
3-ethyl-N-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27259827

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 24678868) is N-[4-(1H-benzimidazol-2-yl)phenyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[4-(1H-benzimidazol-2-yl)phenyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[4-(1H-benzimidazol-2-yl)phenyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)ccc2c1=O.
What is the InChIKey of N-[4-(1H-benzimidazol-2-yl)phenyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is SRUBCVGHXFDBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2S/c1-2-29-23(31)17-12-9-15(13-20(17)28-24(29)32)22(30)25-16-10-7-14(8-11-16)21-26-18-5-3-4-6-19(18)27-21/h3-13H,2H2,1H3,(H,25,30)(H,26,27)(H,28,32).
What are the key properties of N-[4-(1H-benzimidazol-2-yl)phenyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 441.52 g/mol, XLogP of 4.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-benzimidazol-2-yl)phenyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 24678868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).