methyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate

C23H23N3O6S — CID 135670697

IUPACmethyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(COC(=O)C(C)SCC(=O)Nc3ccc(C)cc3)nc2c1
InChIInChI=1S/C23H23N3O6S/c1-13-4-7-16(8-5-13)24-20(27)12-33-14(2)22(29)32-11-19-25-18-10-15(23(30)31-3)6-9-17(18)21(28)26-19/h4-10,14H,11-12H2,1-3H3,(H,24,27)(H,25,26,28)
InChIKeyAIAUZKIITSGPHT-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.82
Rot. Bonds8

About methyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135670697) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is methyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135670697
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Namemethyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(COC(=O)C(C)SCC(=O)Nc3ccc(C)cc3)nc2c1
InChIInChI=1S/C23H23N3O6S/c1-13-4-7-16(8-5-13)24-20(27)12-33-14(2)22(29)32-11-19-25-18-10-15(23(30)31-3)6-9-17(18)21(28)26-19/h4-10,14H,11-12H2,1-3H3,(H,24,27)(H,25,26,28)
InChIKeyAIAUZKIITSGPHT-UHFFFAOYSA-N
XLogP2.82
TPSA127.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 2-[(3-methylfuran-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135687200
methyl 2-[(2,3-dimethylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549131
methyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate
CID 135887550
methyl 4-[[2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]benzoate
CID 51048499
methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135836476
1,3-benzothiazol-2-ylmethyl (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 7953638
methyl 2-[3-(4-tert-butylphenyl)propanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135814860
methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 137309525
methyl 4-oxo-2-[[1-(4-phenylphenyl)ethylamino]methyl]-3H-quinazoline-7-carboxylate
CID 135997872
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669
methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135585239
methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729701

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135670697) is methyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(COC(=O)C(C)SCC(=O)Nc3ccc(C)cc3)nc2c1.
What is the InChIKey of methyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is AIAUZKIITSGPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-13-4-7-16(8-5-13)24-20(27)12-33-14(2)22(29)32-11-19-25-18-10-15(23(30)31-3)6-9-17(18)21(28)26-19/h4-10,14H,11-12H2,1-3H3,(H,24,27)(H,25,26,28).
What are the key properties of methyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 469.52 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135670697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).