N-benzyl-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide

C20H21N3O2S — CID 47044774

IUPACN-benzyl-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide
SMILESCc1ccc2nc(SCC(=O)N(C)Cc3ccccc3)n(C)c(=O)c2c1
InChIInChI=1S/C20H21N3O2S/c1-14-9-10-17-16(11-14)19(25)23(3)20(21-17)26-13-18(24)22(2)12-15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3
InChIKeyBJAUIAHYZRGBCR-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.99
Rot. Bonds5

About N-benzyl-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide

N-benzyl-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide (PubChem CID 47044774) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-benzyl-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide
PubChem CID47044774
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-benzyl-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide
SMILESCc1ccc2nc(SCC(=O)N(C)Cc3ccccc3)n(C)c(=O)c2c1
InChIInChI=1S/C20H21N3O2S/c1-14-9-10-17-16(11-14)19(25)23(3)20(21-17)26-13-18(24)22(2)12-15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3
InChIKeyBJAUIAHYZRGBCR-UHFFFAOYSA-N
XLogP2.99
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 46484603
2-[[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 55753334
N-methyl-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(thiophen-3-ylmethyl)acetamide
CID 8539618
N-[2-(4-bromophenoxy)ethyl]-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide
CID 55752519
N-benzyl-N-cyclopropyl-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 55848685
2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one
CID 111127184
N-benzyl-N-methyl-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetamide
CID 42001777
N-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2521772
N-benzyl-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 4819039
N-methyl-N-[(4-methylphenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895645
2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 39417248
2-(2-amino-5-methylphenyl)sulfanyl-N-benzyl-N-methylacetamide
CID 79128287

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide?
The IUPAC name of N-benzyl-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide (CID 47044774) is N-benzyl-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide?
The canonical SMILES for N-benzyl-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide is Cc1ccc2nc(SCC(=O)N(C)Cc3ccccc3)n(C)c(=O)c2c1.
What is the InChIKey of N-benzyl-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide?
The InChIKey is BJAUIAHYZRGBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-14-9-10-17-16(11-14)19(25)23(3)20(21-17)26-13-18(24)22(2)12-15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3.
What are the key properties of N-benzyl-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide?
N-benzyl-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide has a molecular weight of 367.47 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 47044774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).