2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide

C23H20N4O3S2 — CID 6880108

IUPAC2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)N/N=C/c3sccc3C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H20N4O3S2/c1-15-11-12-31-20(15)13-24-26-21(28)14-32-23-25-19-6-4-3-5-18(19)22(29)27(23)16-7-9-17(30-2)10-8-16/h3-13H,14H2,1-2H3,(H,26,28)/b24-13+
InChIKeyYPOJJIIDMAMZBK-ZMOGYAJESA-N
MW464.57 g/mol
LogP4.01
Rot. Bonds7

About 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide

2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide (PubChem CID 6880108) has the molecular formula C23H20N4O3S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
PubChem CID6880108
Molecular FormulaC23H20N4O3S2
Molecular Weight464.57 g/mol
Exact Mass464.10
IUPAC Name2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)N/N=C/c3sccc3C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H20N4O3S2/c1-15-11-12-31-20(15)13-24-26-21(28)14-32-23-25-19-6-4-3-5-18(19)22(29)27(23)16-7-9-17(30-2)10-8-16/h3-13H,14H2,1-2H3,(H,26,28)/b24-13+
InChIKeyYPOJJIIDMAMZBK-ZMOGYAJESA-N
XLogP4.01
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 4507971
2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 6880279
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136736873
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136689616
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 3760430
N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878561
N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878839
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 6878528
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 4508618
N-[1-(2-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1400610
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135648225
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide
CID 5172115

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide (CID 6880108) is 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide is COc1ccc(-n2c(SCC(=O)N/N=C/c3sccc3C)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The InChIKey is YPOJJIIDMAMZBK-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H20N4O3S2/c1-15-11-12-31-20(15)13-24-26-21(28)14-32-23-25-19-6-4-3-5-18(19)22(29)27(23)16-7-9-17(30-2)10-8-16/h3-13H,14H2,1-2H3,(H,26,28)/b24-13+.
What are the key properties of 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide has a molecular weight of 464.57 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 6880108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).