methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate

C25H27N3O5S — CID 4167316

IUPACmethyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate
SMILESCCc1ccc(NC(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2CC2CCCO2)cc1
InChIInChI=1S/C25H27N3O5S/c1-3-16-6-9-18(10-7-16)26-22(29)15-34-25-27-21-13-17(24(31)32-2)8-11-20(21)23(30)28(25)14-19-5-4-12-33-19/h6-11,13,19H,3-5,12,14-15H2,1-2H3,(H,26,29)
InChIKeySOLQRAUDSQWCBR-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.66
Rot. Bonds8

About methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate

methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate (PubChem CID 4167316) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate
PubChem CID4167316
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Namemethyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate
SMILESCCc1ccc(NC(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2CC2CCCO2)cc1
InChIInChI=1S/C25H27N3O5S/c1-3-16-6-9-18(10-7-16)26-22(29)15-34-25-27-21-13-17(24(31)32-2)8-11-20(21)23(30)28(25)14-19-5-4-12-33-19/h6-11,13,19H,3-5,12,14-15H2,1-2H3,(H,26,29)
InChIKeySOLQRAUDSQWCBR-UHFFFAOYSA-N
XLogP3.66
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate with MolForge

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Related Compounds

Ethyl 2-[[2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 3334096
Methyl 3-ethyl-2-(ethylthio)-4-oxo-3,4-dihydro-7-quinazolinecarboxylate
CID 687986
4-Oxo-2-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-3-prop-2-enylquinazoline-7-carboxylic acid
CID 2128508
Methyl 2-({2-[(2-methoxyphenyl)amino]-2-oxoethyl}thio)-4-oxo-3-(tetrahydrofuran-2-ylmethyl)-3,4-dihydroquinazoline-7-carboxylate
CID 3237892
Methyl 2-({2-[(4-ethylphenyl)amino]-2-oxoethyl}thio)-3-(2-furylmethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylate
CID 3238341
Methyl 3-(2-morpholin-4-ylethyl)-4-oxo-2-[(2-oxo-2-phenylethyl)thio]-3,4-dihydroquinazoline-7-carboxylate
CID 3239758
butyl 4-(5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamido)benzoate
CID 3240190
Methyl 2-[(cyanomethyl)thio]-3-cyclohexyl-4-oxo-3,4-dihydroquinazoline-7-carboxylate
CID 3242863
Methyl 2-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)-3-[2-(morpholin-4-YL)ethyl]-4-oxo-3,4-dihydroquinazoline-7-carboxylate
CID 3249679
2-[(1-Amino-1-oxopropan-2-yl)thio]-3-butyl-4-oxo-7-quinazolinecarboxylic acid methyl ester
CID 9551971
Methyl 2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate
CID 9552024
{2-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 4-(4-tert-butylbenzamido)benzoate
CID 16027503

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate (CID 4167316) is methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate is CCc1ccc(NC(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2CC2CCCO2)cc1.
What is the InChIKey of methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate?
The InChIKey is SOLQRAUDSQWCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-3-16-6-9-18(10-7-16)26-22(29)15-34-25-27-21-13-17(24(31)32-2)8-11-20(21)23(30)28(25)14-19-5-4-12-33-19/h6-11,13,19H,3-5,12,14-15H2,1-2H3,(H,26,29).
What are the key properties of methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate?
methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate is sourced from PubChem (CID 4167316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).