methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate

C21H21N3O4S — CID 2575199

IUPACmethyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(S[C@H](C)C(N)=O)nc2c1
InChIInChI=1S/C21H21N3O4S/c1-13(18(22)25)29-21-23-17-12-15(20(27)28-2)8-9-16(17)19(26)24(21)11-10-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H2,22,25)/t13-/m1/s1
InChIKeyLBVFSJBEHJTJAW-CYBMUJFWSA-N
MW411.48 g/mol
LogP2.39
Rot. Bonds7

About methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate

methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate (PubChem CID 2575199) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
PubChem CID2575199
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Namemethyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(S[C@H](C)C(N)=O)nc2c1
InChIInChI=1S/C21H21N3O4S/c1-13(18(22)25)29-21-23-17-12-15(20(27)28-2)8-9-16(17)19(26)24(21)11-10-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H2,22,25)/t13-/m1/s1
InChIKeyLBVFSJBEHJTJAW-CYBMUJFWSA-N
XLogP2.39
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 7469138
methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 112778275
methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957632
methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 7644775
methyl 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 55312351
methyl 3-[(2-chlorophenyl)methyl]-2-(1-methoxy-1-oxopropan-2-yl)sulfanyl-4-oxoquinazoline-7-carboxylate
CID 42892364
methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate
CID 7848952
methyl 4-oxo-3-(2-phenylethyl)-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate
CID 53200341
methyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate
CID 7737949
methyl 2-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 8948460
methyl 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 8948455
methyl 2-[(2-methylphenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 3489132

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate (CID 2575199) is methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(S[C@H](C)C(N)=O)nc2c1.
What is the InChIKey of methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate?
The InChIKey is LBVFSJBEHJTJAW-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13(18(22)25)29-21-23-17-12-15(20(27)28-2)8-9-16(17)19(26)24(21)11-10-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H2,22,25)/t13-/m1/s1.
What are the key properties of methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate?
methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate is sourced from PubChem (CID 2575199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).