N-[(E)-furan-2-ylmethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C22H18N4O3S — CID 6878975

IUPACN-[(E)-furan-2-ylmethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccccc1-n1c(SCC(=O)N/N=C/c2ccco2)nc2ccccc2c1=O
InChIInChI=1S/C22H18N4O3S/c1-15-7-2-5-11-19(15)26-21(28)17-9-3-4-10-18(17)24-22(26)30-14-20(27)25-23-13-16-8-6-12-29-16/h2-13H,14H2,1H3,(H,25,27)/b23-13+
InChIKeyWXPQRVBKEZWTMR-YDZHTSKRSA-N
MW418.48 g/mol
LogP3.53
Rot. Bonds6

About N-[(E)-furan-2-ylmethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(E)-furan-2-ylmethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 6878975) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[(E)-furan-2-ylmethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-furan-2-ylmethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID6878975
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC NameN-[(E)-furan-2-ylmethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccccc1-n1c(SCC(=O)N/N=C/c2ccco2)nc2ccccc2c1=O
InChIInChI=1S/C22H18N4O3S/c1-15-7-2-5-11-19(15)26-21(28)17-9-3-4-10-18(17)24-22(26)30-14-20(27)25-23-13-16-8-6-12-29-16/h2-13H,14H2,1H3,(H,25,27)/b23-13+
InChIKeyWXPQRVBKEZWTMR-YDZHTSKRSA-N
XLogP3.53
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.53
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

N-[(E)-(4-methylphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6879259
N-[(5-bromothiophen-2-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4507795
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-butyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588355
N-[(E)-furan-2-ylmethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 5344429
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136736774
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135625924
N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6879132
N'-acetyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetohydrazide
CID 8873626
N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3647156
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 2584491

Frequently Asked Questions

What is the IUPAC name of N-[(E)-furan-2-ylmethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(E)-furan-2-ylmethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 6878975) is N-[(E)-furan-2-ylmethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(E)-furan-2-ylmethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(E)-furan-2-ylmethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccccc1-n1c(SCC(=O)N/N=C/c2ccco2)nc2ccccc2c1=O.
What is the InChIKey of N-[(E)-furan-2-ylmethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is WXPQRVBKEZWTMR-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-15-7-2-5-11-19(15)26-21(28)17-9-3-4-10-18(17)24-22(26)30-14-20(27)25-23-13-16-8-6-12-29-16/h2-13H,14H2,1H3,(H,25,27)/b23-13+.
What are the key properties of N-[(E)-furan-2-ylmethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(E)-furan-2-ylmethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 418.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-furan-2-ylmethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 6878975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).