N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide

C25H23N3O2S — CID 135582650

IUPACN-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
SMILESCc1ccc(C)c(Sc2ccc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)cc2)c1
InChIInChI=1S/C25H23N3O2S/c1-16-7-8-17(2)22(15-16)31-19-11-9-18(10-12-19)26-24(29)14-13-23-27-21-6-4-3-5-20(21)25(30)28-23/h3-12,15H,13-14H2,1-2H3,(H,26,29)(H,27,28,30)
InChIKeyWLYRLTHGCPUBEN-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.26
Rot. Bonds6

About N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide

N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide (PubChem CID 135582650) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
PubChem CID135582650
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC NameN-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
SMILESCc1ccc(C)c(Sc2ccc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)cc2)c1
InChIInChI=1S/C25H23N3O2S/c1-16-7-8-17(2)22(15-16)31-19-11-9-18(10-12-19)26-24(29)14-13-23-27-21-6-4-3-5-20(21)25(30)28-23/h3-12,15H,13-14H2,1-2H3,(H,26,29)(H,27,28,30)
InChIKeyWLYRLTHGCPUBEN-UHFFFAOYSA-N
XLogP5.26
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The IUPAC name of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide (CID 135582650) is N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide.
What is the SMILES notation for N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The canonical SMILES for N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide is Cc1ccc(C)c(Sc2ccc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)cc2)c1.
What is the InChIKey of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The InChIKey is WLYRLTHGCPUBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-16-7-8-17(2)22(15-16)31-19-11-9-18(10-12-19)26-24(29)14-13-23-27-21-6-4-3-5-20(21)25(30)28-23/h3-12,15H,13-14H2,1-2H3,(H,26,29)(H,27,28,30).
What are the key properties of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide has a molecular weight of 429.55 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide is sourced from PubChem (CID 135582650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).