methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate

C25H28N4O6S — CID 3279118

IUPACmethyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)Nc3cccc(OC)c3)nc2c1
InChIInChI=1S/C25H28N4O6S/c1-33-19-5-3-4-18(15-19)26-22(30)16-36-25-27-21-14-17(24(32)34-2)6-7-20(21)23(31)29(25)9-8-28-10-12-35-13-11-28/h3-7,14-15H,8-13,16H2,1-2H3,(H,26,30)
InChIKeyLAGLTWPDVIXYHA-UHFFFAOYSA-N
MW512.59 g/mol
LogP2.25
Rot. Bonds9

About methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate

methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate (PubChem CID 3279118) has the molecular formula C25H28N4O6S and a molecular weight of 512.59 g/mol. Its IUPAC name is methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate
PubChem CID3279118
Molecular FormulaC25H28N4O6S
Molecular Weight512.59 g/mol
Exact Mass512.17
IUPAC Namemethyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)Nc3cccc(OC)c3)nc2c1
InChIInChI=1S/C25H28N4O6S/c1-33-19-5-3-4-18(15-19)26-22(30)16-36-25-27-21-14-17(24(32)34-2)6-7-20(21)23(31)29(25)9-8-28-10-12-35-13-11-28/h3-7,14-15H,8-13,16H2,1-2H3,(H,26,30)
InChIKeyLAGLTWPDVIXYHA-UHFFFAOYSA-N
XLogP2.25
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate
CID 22589605
N-(3-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2275328
methyl 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 55312351
methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 41085334
N-(3-methoxyphenyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
CID 2639350
N-cyclopentyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351188
2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1167897
N-(1,3-benzodioxol-5-yl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2125175
N-benzyl-2-[3-(2-morpholin-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4064442
N-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2117328
N-[(3-chlorophenyl)methyl]-4-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide
CID 4128968
methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 3700084

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate (CID 3279118) is methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)Nc3cccc(OC)c3)nc2c1.
What is the InChIKey of methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate?
The InChIKey is LAGLTWPDVIXYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6S/c1-33-19-5-3-4-18(15-19)26-22(30)16-36-25-27-21-14-17(24(32)34-2)6-7-20(21)23(31)29(25)9-8-28-10-12-35-13-11-28/h3-7,14-15H,8-13,16H2,1-2H3,(H,26,30).
What are the key properties of methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate?
methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate has a molecular weight of 512.59 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 3279118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).