methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate

C15H17N3O4S — CID 7644775

IUPACmethyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
SMILESCOC(=O)CCn1c(S[C@@H](C)C(N)=O)nc2ccccc2c1=O
InChIInChI=1S/C15H17N3O4S/c1-9(13(16)20)23-15-17-11-6-4-3-5-10(11)14(21)18(15)8-7-12(19)22-2/h3-6,9H,7-8H2,1-2H3,(H2,16,20)/t9-/m0/s1
InChIKeyLWFUBLZQURWUNF-VIFPVBQESA-N
MW335.39 g/mol
LogP0.93
Rot. Bonds6

About methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate

methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate (PubChem CID 7644775) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
PubChem CID7644775
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Namemethyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
SMILESCOC(=O)CCn1c(S[C@@H](C)C(N)=O)nc2ccccc2c1=O
InChIInChI=1S/C15H17N3O4S/c1-9(13(16)20)23-15-17-11-6-4-3-5-10(11)14(21)18(15)8-7-12(19)22-2/h3-6,9H,7-8H2,1-2H3,(H2,16,20)/t9-/m0/s1
InChIKeyLWFUBLZQURWUNF-VIFPVBQESA-N
XLogP0.93
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate with MolForge

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Related Compounds

methyl 3-[4-oxo-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-3-yl]propanoate
CID 7644757
methyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate
CID 9000552
methyl 3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propanoate
CID 9066303
(2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7823907
methyl 3-[2-[1-(2-chlorophenyl)ethylsulfanyl]-4-oxoquinazolin-3-yl]propanoate
CID 18197210
methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate
CID 9066302
(2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2682489
methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 2575199
(2R)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2618889
(2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7235274
methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate
CID 7644803
(2R)-N-carbamoyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7465805

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate?
The IUPAC name of methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate (CID 7644775) is methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate is COC(=O)CCn1c(S[C@@H](C)C(N)=O)nc2ccccc2c1=O.
What is the InChIKey of methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate?
The InChIKey is LWFUBLZQURWUNF-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-9(13(16)20)23-15-17-11-6-4-3-5-10(11)14(21)18(15)8-7-12(19)22-2/h3-6,9H,7-8H2,1-2H3,(H2,16,20)/t9-/m0/s1.
What are the key properties of methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate?
methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate has a molecular weight of 335.39 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate is sourced from PubChem (CID 7644775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).