2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)propanamide

C25H25N3O2S2 — CID 60594778

IUPAC2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)propanamide
SMILESCc1cc(C)cc(-n2c(SC(C)C(=O)NCCc3cccs3)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H25N3O2S2/c1-16-13-17(2)15-19(14-16)28-24(30)21-8-4-5-9-22(21)27-25(28)32-18(3)23(29)26-11-10-20-7-6-12-31-20/h4-9,12-15,18H,10-11H2,1-3H3,(H,26,29)
InChIKeyKMUITEDSZURDPA-UHFFFAOYSA-N
MW463.63 g/mol
LogP4.90
Rot. Bonds7

About 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)propanamide

2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)propanamide (PubChem CID 60594778) has the molecular formula C25H25N3O2S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)propanamide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)propanamide
PubChem CID60594778
Molecular FormulaC25H25N3O2S2
Molecular Weight463.63 g/mol
Exact Mass463.14
IUPAC Name2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)propanamide
SMILESCc1cc(C)cc(-n2c(SC(C)C(=O)NCCc3cccs3)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H25N3O2S2/c1-16-13-17(2)15-19(14-16)28-24(30)21-8-4-5-9-22(21)27-25(28)32-18(3)23(29)26-11-10-20-7-6-12-31-20/h4-9,12-15,18H,10-11H2,1-3H3,(H,26,29)
InChIKeyKMUITEDSZURDPA-UHFFFAOYSA-N
XLogP4.90
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 16532841
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide
CID 55475510
(2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41467449
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 8727252
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 16531959
N-(2,5-dimethylphenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23743285
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 112779482
3-(3,5-dimethylphenyl)-2-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 24576532
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 24619005
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46629265
3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one
CID 46618478

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)propanamide?
The IUPAC name of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)propanamide (CID 60594778) is 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)propanamide.
What is the SMILES notation for 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)propanamide?
The canonical SMILES for 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)propanamide is Cc1cc(C)cc(-n2c(SC(C)C(=O)NCCc3cccs3)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)propanamide?
The InChIKey is KMUITEDSZURDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S2/c1-16-13-17(2)15-19(14-16)28-24(30)21-8-4-5-9-22(21)27-25(28)32-18(3)23(29)26-11-10-20-7-6-12-31-20/h4-9,12-15,18H,10-11H2,1-3H3,(H,26,29).
What are the key properties of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)propanamide?
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)propanamide has a molecular weight of 463.63 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)propanamide is sourced from PubChem (CID 60594778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).