4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide

C26H22ClN3O2S — CID 46351140

IUPAC4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(Cn2c(SCc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H22ClN3O2S/c27-20-11-7-18(8-12-20)16-33-26-29-23-4-2-1-3-22(23)25(32)30(26)15-17-5-9-19(10-6-17)24(31)28-21-13-14-21/h1-12,21H,13-16H2,(H,28,31)
InChIKeyCHMIURIOGPRASE-UHFFFAOYSA-N
MW476.00 g/mol
LogP5.28
Rot. Bonds7

About 4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide

4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide (PubChem CID 46351140) has the molecular formula C26H22ClN3O2S and a molecular weight of 476.00 g/mol. Its IUPAC name is 4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide
PubChem CID46351140
Molecular FormulaC26H22ClN3O2S
Molecular Weight476.00 g/mol
Exact Mass475.11
IUPAC Name4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(Cn2c(SCc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H22ClN3O2S/c27-20-11-7-18(8-12-20)16-33-26-29-23-4-2-1-3-22(23)25(32)30(26)15-17-5-9-19(10-6-17)24(31)28-21-13-14-21/h1-12,21H,13-16H2,(H,28,31)
InChIKeyCHMIURIOGPRASE-UHFFFAOYSA-N
XLogP5.28
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.00
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide 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

4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide
CID 46351211
N-cyclopropyl-4-[[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 4118053
N-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide
CID 4122770
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2440467
(2R)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7227448
N'-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-4-chlorobenzohydrazide
CID 3308444
4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351042
N-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 22589736
N-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351176
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7265656
2-[(4-chlorophenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515458
3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
CID 5211736

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide (CID 46351140) is 4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide is O=C(NC1CC1)c1ccc(Cn2c(SCc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide?
The InChIKey is CHMIURIOGPRASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2S/c27-20-11-7-18(8-12-20)16-33-26-29-23-4-2-1-3-22(23)25(32)30(26)15-17-5-9-19(10-6-17)24(31)28-21-13-14-21/h1-12,21H,13-16H2,(H,28,31).
What are the key properties of 4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide?
4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide has a molecular weight of 476.00 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 46351140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).