N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C27H24N4O3S — CID 6879132

IUPACN-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccccc1/C=C/C=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C
InChIInChI=1S/C27H24N4O3S/c1-19-10-3-7-15-23(19)31-26(33)21-13-5-6-14-22(21)29-27(31)35-18-25(32)30-28-17-9-12-20-11-4-8-16-24(20)34-2/h3-17H,18H2,1-2H3,(H,30,32)/b12-9+,28-17+
InChIKeyWYIDXVZAPZNCIF-VVZUNISESA-N
MW484.58 g/mol
LogP4.61
Rot. Bonds8

About N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 6879132) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID6879132
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC NameN-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccccc1/C=C/C=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C
InChIInChI=1S/C27H24N4O3S/c1-19-10-3-7-15-23(19)31-26(33)21-13-5-6-14-22(21)29-27(31)35-18-25(32)30-28-17-9-12-20-11-4-8-16-24(20)34-2/h3-17H,18H2,1-2H3,(H,30,32)/b12-9+,28-17+
InChIKeyWYIDXVZAPZNCIF-VVZUNISESA-N
XLogP4.61
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
CID 6811115
N-[(E)-(2-ethoxyphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878531
[2,6-dimethoxy-4-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate
CID 6865829
N-[(E)-(4-methylphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6879259
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1387858
N-[(5-bromothiophen-2-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4507795
N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1417921
2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 6880279
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 1414633
N-[(E)-furan-2-ylmethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878975
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1414350
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135703762

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 6879132) is N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1ccccc1/C=C/C=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C.
What is the InChIKey of N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is WYIDXVZAPZNCIF-VVZUNISESA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-19-10-3-7-15-23(19)31-26(33)21-13-5-6-14-22(21)29-27(31)35-18-25(32)30-28-17-9-12-20-11-4-8-16-24(20)34-2/h3-17H,18H2,1-2H3,(H,30,32)/b12-9+,28-17+.
What are the key properties of N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 484.58 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 6879132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).