N-benzyl-2-(cyanomethylsulfanyl)-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide

C26H22N4O3S — CID 46362493

IUPACN-benzyl-2-(cyanomethylsulfanyl)-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
SMILESCOc1cccc(-n2c(SCC#N)nc3cc(C(=O)N(C)Cc4ccccc4)ccc3c2=O)c1
InChIInChI=1S/C26H22N4O3S/c1-29(17-18-7-4-3-5-8-18)24(31)19-11-12-22-23(15-19)28-26(34-14-13-27)30(25(22)32)20-9-6-10-21(16-20)33-2/h3-12,15-16H,14,17H2,1-2H3
InChIKeyNHRUBNIQDZHBLQ-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.28
Rot. Bonds7

About N-benzyl-2-(cyanomethylsulfanyl)-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide

N-benzyl-2-(cyanomethylsulfanyl)-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide (PubChem CID 46362493) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-benzyl-2-(cyanomethylsulfanyl)-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(cyanomethylsulfanyl)-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
PubChem CID46362493
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC NameN-benzyl-2-(cyanomethylsulfanyl)-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
SMILESCOc1cccc(-n2c(SCC#N)nc3cc(C(=O)N(C)Cc4ccccc4)ccc3c2=O)c1
InChIInChI=1S/C26H22N4O3S/c1-29(17-18-7-4-3-5-8-18)24(31)19-11-12-22-23(15-19)28-26(34-14-13-27)30(25(22)32)20-9-6-10-21(16-20)33-2/h3-12,15-16H,14,17H2,1-2H3
InChIKeyNHRUBNIQDZHBLQ-UHFFFAOYSA-N
XLogP4.28
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-benzyl-2-(cyanomethylsulfanyl)-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide with MolForge

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Related Compounds

N-benzyl-2-[(4-ethenylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362500
N-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362433
N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide
CID 23793759
N,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2365711
2-(cyanomethylsulfanyl)-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46362039
N-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362252
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8017664
2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362524
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
3-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 7854694
2-ethylsulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 714917
2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 3926131

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(cyanomethylsulfanyl)-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide?
The IUPAC name of N-benzyl-2-(cyanomethylsulfanyl)-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide (CID 46362493) is N-benzyl-2-(cyanomethylsulfanyl)-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for N-benzyl-2-(cyanomethylsulfanyl)-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for N-benzyl-2-(cyanomethylsulfanyl)-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide is COc1cccc(-n2c(SCC#N)nc3cc(C(=O)N(C)Cc4ccccc4)ccc3c2=O)c1.
What is the InChIKey of N-benzyl-2-(cyanomethylsulfanyl)-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide?
The InChIKey is NHRUBNIQDZHBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-29(17-18-7-4-3-5-8-18)24(31)19-11-12-22-23(15-19)28-26(34-14-13-27)30(25(22)32)20-9-6-10-21(16-20)33-2/h3-12,15-16H,14,17H2,1-2H3.
What are the key properties of N-benzyl-2-(cyanomethylsulfanyl)-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide?
N-benzyl-2-(cyanomethylsulfanyl)-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(cyanomethylsulfanyl)-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46362493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).