2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide

C27H24N4O2S — CID 39818271

IUPAC2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
SMILESCC(/C=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1)=C\c1ccccc1
InChIInChI=1S/C27H24N4O2S/c1-19-12-14-22(15-13-19)31-26(33)23-10-6-7-11-24(23)29-27(31)34-18-25(32)30-28-17-20(2)16-21-8-4-3-5-9-21/h3-17H,18H2,1-2H3,(H,30,32)/b20-16+,28-17+
InChIKeyOQMXZEOJCIGBMQ-OWTXPYOGSA-N
MW468.58 g/mol
LogP4.99
Rot. Bonds7

About 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide

2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide (PubChem CID 39818271) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
PubChem CID39818271
Molecular FormulaC27H24N4O2S
Molecular Weight468.58 g/mol
Exact Mass468.16
IUPAC Name2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
SMILESCC(/C=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1)=C\c1ccccc1
InChIInChI=1S/C27H24N4O2S/c1-19-12-14-22(15-13-19)31-26(33)23-10-6-7-11-24(23)29-27(31)34-18-25(32)30-28-17-20(2)16-21-8-4-3-5-9-21/h3-17H,18H2,1-2H3,(H,30,32)/b20-16+,28-17+
InChIKeyOQMXZEOJCIGBMQ-OWTXPYOGSA-N
XLogP4.99
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878839
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5172121
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6079222
N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5019256
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 6133761
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135841658
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 39818274
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide
CID 5172115
N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3647156
N-[(Z)-(2-fluorophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6129296
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6129364
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6129367

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide?
The IUPAC name of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide (CID 39818271) is 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide.
What is the SMILES notation for 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide?
The canonical SMILES for 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide is CC(/C=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1)=C\c1ccccc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide?
The InChIKey is OQMXZEOJCIGBMQ-OWTXPYOGSA-N. The full InChI is InChI=1S/C27H24N4O2S/c1-19-12-14-22(15-13-19)31-26(33)23-10-6-7-11-24(23)29-27(31)34-18-25(32)30-28-17-20(2)16-21-8-4-3-5-9-21/h3-17H,18H2,1-2H3,(H,30,32)/b20-16+,28-17+.
What are the key properties of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide?
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide has a molecular weight of 468.58 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide is sourced from PubChem (CID 39818271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).