2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide

C22H25N3O2S — CID 2609124

IUPAC2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
SMILESCc1ccc(Cn2c(SCC(=O)NCC(C)C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C22H25N3O2S/c1-15(2)12-23-20(26)14-28-22-24-19-7-5-4-6-18(19)21(27)25(22)13-17-10-8-16(3)9-11-17/h4-11,15H,12-14H2,1-3H3,(H,23,26)
InChIKeyCERDDESQUOUKJU-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.62
Rot. Bonds7

About 2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide

2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide (PubChem CID 2609124) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
PubChem CID2609124
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
SMILESCc1ccc(Cn2c(SCC(=O)NCC(C)C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C22H25N3O2S/c1-15(2)12-23-20(26)14-28-22-24-19-7-5-4-6-18(19)21(27)25(22)13-17-10-8-16(3)9-11-17/h4-11,15H,12-14H2,1-3H3,(H,23,26)
InChIKeyCERDDESQUOUKJU-UHFFFAOYSA-N
XLogP3.62
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
methyl 2-[2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868916
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 2696216
ethyl N-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 7265094
4-[[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351092
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-2-phenylpropyl]acetamide
CID 9360621
N-(5-chloro-2-pyridinyl)-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16569776
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7265656
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 2608241
4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351136
2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 16504045

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide (CID 2609124) is 2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide is Cc1ccc(Cn2c(SCC(=O)NCC(C)C)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide?
The InChIKey is CERDDESQUOUKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-15(2)12-23-20(26)14-28-22-24-19-7-5-4-6-18(19)21(27)25(22)13-17-10-8-16(3)9-11-17/h4-11,15H,12-14H2,1-3H3,(H,23,26).
What are the key properties of 2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide?
2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide has a molecular weight of 395.53 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 2609124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).