2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide

C27H27N3O2S — CID 5213988

IUPAC2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
SMILESCCC(C)c1ccc(-n2c(SCC(=O)N(C)c3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C27H27N3O2S/c1-4-19(2)20-14-16-22(17-15-20)30-26(32)23-12-8-9-13-24(23)28-27(30)33-18-25(31)29(3)21-10-6-5-7-11-21/h5-17,19H,4,18H2,1-3H3
InChIKeyOXCYAMFICVJSEW-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.65
Rot. Bonds7

About 2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide

2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide (PubChem CID 5213988) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
PubChem CID5213988
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
SMILESCCC(C)c1ccc(-n2c(SCC(=O)N(C)c3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C27H27N3O2S/c1-4-19(2)20-14-16-22(17-15-20)30-26(32)23-12-8-9-13-24(23)28-27(30)33-18-25(31)29(3)21-10-6-5-7-11-21/h5-17,19H,4,18H2,1-3H3
InChIKeyOXCYAMFICVJSEW-UHFFFAOYSA-N
XLogP5.65
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide with MolForge

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Related Compounds

2-[3-[4-(difluoromethylsulfanyl)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 2365303
2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-tert-butylacetamide
CID 7907724
(2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2580849
2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyclopropylmethyl)acetamide
CID 46526601
3-(4-butan-2-ylphenyl)-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 3917362
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2348050
2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one
CID 4253650
3-[4-[(2S)-butan-2-yl]phenyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 25361975
N,N-diethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1272963
2-[3-[4-[(2S)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-chloro-3-pyridinyl)acetamide
CID 41152858
2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 4590966
N-ethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 2423267

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide (CID 5213988) is 2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide is CCC(C)c1ccc(-n2c(SCC(=O)N(C)c3ccccc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide?
The InChIKey is OXCYAMFICVJSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-4-19(2)20-14-16-22(17-15-20)30-26(32)23-12-8-9-13-24(23)28-27(30)33-18-25(31)29(3)21-10-6-5-7-11-21/h5-17,19H,4,18H2,1-3H3.
What are the key properties of 2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide?
2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide has a molecular weight of 457.60 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide is sourced from PubChem (CID 5213988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).