2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide

C26H21N5O4S — CID 6811115

IUPAC2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
SMILESCc1ccccc1-n1c(SCC(=O)NN=CC=Cc2ccccc2[N+](=O)[O-])nc2ccccc2c1=O
InChIInChI=1S/C26H21N5O4S/c1-18-9-2-6-14-22(18)30-25(33)20-12-4-5-13-21(20)28-26(30)36-17-24(32)29-27-16-8-11-19-10-3-7-15-23(19)31(34)35/h2-16H,17H2,1H3,(H,29,32)
InChIKeyABUKZRRTEZITBR-UHFFFAOYSA-N
MW499.55 g/mol
LogP4.51
Rot. Bonds8

About 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide

2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide (PubChem CID 6811115) has the molecular formula C26H21N5O4S and a molecular weight of 499.55 g/mol. Its IUPAC name is 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide.

Molecular Properties

Compound Name2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
PubChem CID6811115
Molecular FormulaC26H21N5O4S
Molecular Weight499.55 g/mol
Exact Mass499.13
IUPAC Name2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
SMILESCc1ccccc1-n1c(SCC(=O)NN=CC=Cc2ccccc2[N+](=O)[O-])nc2ccccc2c1=O
InChIInChI=1S/C26H21N5O4S/c1-18-9-2-6-14-22(18)30-25(33)20-12-4-5-13-21(20)28-26(30)36-17-24(32)29-27-16-8-11-19-10-3-7-15-23(19)31(34)35/h2-16H,17H2,1H3,(H,29,32)
InChIKeyABUKZRRTEZITBR-UHFFFAOYSA-N
XLogP4.51
TPSA119.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6879132
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
CID 11958740
N-[(E)-(4-methylphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6879259
N-[(E)-(2-ethoxyphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878531
N-[(5-bromothiophen-2-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4507795
N-[(E)-furan-2-ylmethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878975
3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 112802334
N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 6880247
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
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
CID 98145160
N'-acetyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetohydrazide
CID 8873626

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide?
The IUPAC name of 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide (CID 6811115) is 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide.
What is the SMILES notation for 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide?
The canonical SMILES for 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide is Cc1ccccc1-n1c(SCC(=O)NN=CC=Cc2ccccc2[N+](=O)[O-])nc2ccccc2c1=O.
What is the InChIKey of 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide?
The InChIKey is ABUKZRRTEZITBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4S/c1-18-9-2-6-14-22(18)30-25(33)20-12-4-5-13-21(20)28-26(30)36-17-24(32)29-27-16-8-11-19-10-3-7-15-23(19)31(34)35/h2-16H,17H2,1H3,(H,29,32).
What are the key properties of 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide?
2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide has a molecular weight of 499.55 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide is sourced from PubChem (CID 6811115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).