methyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate

C18H21N3O4S — CID 9000552

IUPACmethyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate
SMILESC=CCNC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1CCC(=O)OC
InChIInChI=1S/C18H21N3O4S/c1-4-10-19-16(23)12(2)26-18-20-14-8-6-5-7-13(14)17(24)21(18)11-9-15(22)25-3/h4-8,12H,1,9-11H2,2-3H3,(H,19,23)/t12-/m0/s1
InChIKeyDHJXUPPKXXCVIL-LBPRGKRZSA-N
MW375.45 g/mol
LogP1.74
Rot. Bonds8

About methyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate

methyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate (PubChem CID 9000552) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate
PubChem CID9000552
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Namemethyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate
SMILESC=CCNC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1CCC(=O)OC
InChIInChI=1S/C18H21N3O4S/c1-4-10-19-16(23)12(2)26-18-20-14-8-6-5-7-13(14)17(24)21(18)11-9-15(22)25-3/h4-8,12H,1,9-11H2,2-3H3,(H,19,23)/t12-/m0/s1
InChIKeyDHJXUPPKXXCVIL-LBPRGKRZSA-N
XLogP1.74
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl-[2-[4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]ethyl]azanium
CID 8882771
methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 7644775
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 8726103
methyl 3-[4-oxo-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-3-yl]propanoate
CID 7644757
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 51235119
methyl 2-[2-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 9309881
methyl 3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propanoate
CID 9066303
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 51235316
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 46623488
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51234712
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 42896909
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 4814030

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate?
The IUPAC name of methyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate (CID 9000552) is methyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate?
The canonical SMILES for methyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate is C=CCNC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1CCC(=O)OC.
What is the InChIKey of methyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate?
The InChIKey is DHJXUPPKXXCVIL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-4-10-19-16(23)12(2)26-18-20-14-8-6-5-7-13(14)17(24)21(18)11-9-15(22)25-3/h4-8,12H,1,9-11H2,2-3H3,(H,19,23)/t12-/m0/s1.
What are the key properties of methyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate?
methyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate has a molecular weight of 375.45 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate is sourced from PubChem (CID 9000552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).