methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate

C28H31N3O5S — CID 3700084

IUPACmethyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
SMILESCCOc1ccc(NC(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2CCC2=CCCCC2)cc1
InChIInChI=1S/C28H31N3O5S/c1-3-36-22-12-10-21(11-13-22)29-25(32)18-37-28-30-24-17-20(27(34)35-2)9-14-23(24)26(33)31(28)16-15-19-7-5-4-6-8-19/h7,9-14,17H,3-6,8,15-16,18H2,1-2H3,(H,29,32)
InChIKeySGUSKAVUOZTHPM-UHFFFAOYSA-N
MW521.64 g/mol
LogP5.20
Rot. Bonds10

About methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate

methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate (PubChem CID 3700084) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
PubChem CID3700084
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Namemethyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
SMILESCCOc1ccc(NC(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2CCC2=CCCCC2)cc1
InChIInChI=1S/C28H31N3O5S/c1-3-36-22-12-10-21(11-13-22)29-25(32)18-37-28-30-24-17-20(27(34)35-2)9-14-23(24)26(33)31(28)16-15-19-7-5-4-6-8-19/h7,9-14,17H,3-6,8,15-16,18H2,1-2H3,(H,29,32)
InChIKeySGUSKAVUOZTHPM-UHFFFAOYSA-N
XLogP5.20
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4532891
methyl 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxylate
CID 4624957
N-(4-cyanophenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112787215
N-(4-ethoxyphenyl)-2-[4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 4646087
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2563112
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 4797874
2-(4-chlorophenoxy)-N'-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]acetohydrazide
CID 16544632
ethyl 2-[7-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylacetate
CID 5322471
methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 41085334
methyl 3-butyl-2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 2488219
methyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate
CID 7737925
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 4233306

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate (CID 3700084) is methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate is CCOc1ccc(NC(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2CCC2=CCCCC2)cc1.
What is the InChIKey of methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate?
The InChIKey is SGUSKAVUOZTHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-3-36-22-12-10-21(11-13-22)29-25(32)18-37-28-30-24-17-20(27(34)35-2)9-14-23(24)26(33)31(28)16-15-19-7-5-4-6-8-19/h7,9-14,17H,3-6,8,15-16,18H2,1-2H3,(H,29,32).
What are the key properties of methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate?
methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate has a molecular weight of 521.64 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 3700084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).