N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxamide

C25H23N3O3S — CID 15996626

IUPACN-(2-benzylsulfanylethyl)-3-(4-methylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
SMILESCc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCCSCc4ccccc4)ccc3c2=O)cc1
InChIInChI=1S/C25H23N3O3S/c1-17-7-10-20(11-8-17)28-24(30)21-12-9-19(15-22(21)27-25(28)31)23(29)26-13-14-32-16-18-5-3-2-4-6-18/h2-12,15H,13-14,16H2,1H3,(H,26,29)(H,27,31)
InChIKeyRAGZTCHEORQGBR-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.65
Rot. Bonds7

About N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxamide

N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxamide (PubChem CID 15996626) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-3-(4-methylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
PubChem CID15996626
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC NameN-(2-benzylsulfanylethyl)-3-(4-methylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
SMILESCc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCCSCc4ccccc4)ccc3c2=O)cc1
InChIInChI=1S/C25H23N3O3S/c1-17-7-10-20(11-8-17)28-24(30)21-12-9-19(15-22(21)27-25(28)31)23(29)26-13-14-32-16-18-5-3-2-4-6-18/h2-12,15H,13-14,16H2,1H3,(H,26,29)(H,27,31)
InChIKeyRAGZTCHEORQGBR-UHFFFAOYSA-N
XLogP3.65
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
CID 17412668
3-(4-methylphenyl)-2,4-dioxo-N-[2-(4-sulfamoylphenyl)ethyl]-1H-quinazoline-7-carboxamide
CID 22423581
2,4-dioxo-3-phenyl-N-prop-2-ynyl-1H-quinazoline-7-carboxamide
CID 17434509
3-(3-methoxypropyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55415012
2,4-dioxo-3-phenyl-N-(2-pyridin-2-ylethyl)-1H-quinazoline-7-carboxamide
CID 24540652
N-(2-morpholin-4-ylethyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
CID 22109781
2,4-dioxo-3-phenyl-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide
CID 41277198
3-methyl-4-oxo-2-sulfanylidene-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide
CID 24551793
3-(4-ethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid
CID 53334943
N-[2-(2-bromoanilino)-2-oxoethyl]-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
CID 24681676
N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide
CID 27861111
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide
CID 126175616

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxamide (CID 15996626) is N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxamide is Cc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCCSCc4ccccc4)ccc3c2=O)cc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxamide?
The InChIKey is RAGZTCHEORQGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-17-7-10-20(11-8-17)28-24(30)21-12-9-19(15-22(21)27-25(28)31)23(29)26-13-14-32-16-18-5-3-2-4-6-18/h2-12,15H,13-14,16H2,1H3,(H,26,29)(H,27,31).
What are the key properties of N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxamide?
N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 15996626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).