N-[2-(cyanomethylsulfanyl)phenyl]-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H17N5O2S2 — CID 46664694

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESN#CCSc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C25H17N5O2S2/c26-13-14-33-22-8-4-3-7-21(22)28-23(31)16-34-25-29-20-6-2-1-5-19(20)24(32)30(25)18-11-9-17(15-27)10-12-18/h1-12H,14,16H2,(H,28,31)
InChIKeyOTBRLOKOAWAPER-UHFFFAOYSA-N
MW483.58 g/mol
LogP4.60
Rot. Bonds7

About N-[2-(cyanomethylsulfanyl)phenyl]-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 46664694) has the molecular formula C25H17N5O2S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID46664694
Molecular FormulaC25H17N5O2S2
Molecular Weight483.58 g/mol
Exact Mass483.08
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESN#CCSc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C25H17N5O2S2/c26-13-14-33-22-8-4-3-7-21(22)28-23(31)16-34-25-29-20-6-2-1-5-19(20)24(32)30(25)18-11-9-17(15-27)10-12-18/h1-12H,14,16H2,(H,28,31)
InChIKeyOTBRLOKOAWAPER-UHFFFAOYSA-N
XLogP4.60
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 16576594
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 46664767
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 51283542
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide
CID 24562805
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide
CID 24562815
N-(2-bromophenyl)-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3675546
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 3568329
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
N-(4-cyanophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532541
N-(4-chloro-3-nitrophenyl)-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 55466148
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 22831163
N-(2-acetylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2094775

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 46664694) is N-[2-(cyanomethylsulfanyl)phenyl]-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is N#CCSc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is OTBRLOKOAWAPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5O2S2/c26-13-14-33-22-8-4-3-7-21(22)28-23(31)16-34-25-29-20-6-2-1-5-19(20)24(32)30(25)18-11-9-17(15-27)10-12-18/h1-12H,14,16H2,(H,28,31).
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 483.58 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46664694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).