N,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C31H27N3O3S — CID 2365711

IUPACN,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1cccc(-n2c(SCC(=O)N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C31H27N3O3S/c1-37-26-16-10-15-25(19-26)34-30(36)27-17-8-9-18-28(27)32-31(34)38-22-29(35)33(20-23-11-4-2-5-12-23)21-24-13-6-3-7-14-24/h2-19H,20-22H2,1H3
InChIKeyRUYUBFARDMYBBU-UHFFFAOYSA-N
MW521.64 g/mol
LogP5.72
Rot. Bonds9

About N,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2365711) has the molecular formula C31H27N3O3S and a molecular weight of 521.64 g/mol. Its IUPAC name is N,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2365711
Molecular FormulaC31H27N3O3S
Molecular Weight521.64 g/mol
Exact Mass521.18
IUPAC NameN,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1cccc(-n2c(SCC(=O)N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C31H27N3O3S/c1-37-26-16-10-15-25(19-26)34-30(36)27-17-8-9-18-28(27)32-31(34)38-22-29(35)33(20-23-11-4-2-5-12-23)21-24-13-6-3-7-14-24/h2-19H,20-22H2,1H3
InChIKeyRUYUBFARDMYBBU-UHFFFAOYSA-N
XLogP5.72
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8017664
N-ethyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 2373680
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
2-ethylsulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 714917
N-benzyl-N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5252844
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 16533078
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2392047
3-(3,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 51365311
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533056
N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533099
3-[2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-1,3-oxazolidin-2-one
CID 8742329
N-[4-(diethylamino)phenyl]-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533093

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2365711) is N,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1cccc(-n2c(SCC(=O)N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c2=O)c1.
What is the InChIKey of N,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is RUYUBFARDMYBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3S/c1-37-26-16-10-15-25(19-26)34-30(36)27-17-8-9-18-28(27)32-31(34)38-22-29(35)33(20-23-11-4-2-5-12-23)21-24-13-6-3-7-14-24/h2-19H,20-22H2,1H3.
What are the key properties of N,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 521.64 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2365711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).