methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate

C21H22N2O4S — CID 7848952

IUPACmethyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(C[C@H](C)O)c(S[C@H](C)c3ccccc3)nc2c1
InChIInChI=1S/C21H22N2O4S/c1-13(24)12-23-19(25)17-10-9-16(20(26)27-3)11-18(17)22-21(23)28-14(2)15-7-5-4-6-8-15/h4-11,13-14,24H,12H2,1-3H3/t13-,14+/m0/s1
InChIKeySEVCQCRIMVDSFQ-UONOGXRCSA-N
MW398.48 g/mol
LogP3.42
Rot. Bonds6

About methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate

methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate (PubChem CID 7848952) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate
PubChem CID7848952
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Namemethyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(C[C@H](C)O)c(S[C@H](C)c3ccccc3)nc2c1
InChIInChI=1S/C21H22N2O4S/c1-13(24)12-23-19(25)17-10-9-16(20(26)27-3)11-18(17)22-21(23)28-14(2)15-7-5-4-6-8-15/h4-11,13-14,24H,12H2,1-3H3/t13-,14+/m0/s1
InChIKeySEVCQCRIMVDSFQ-UONOGXRCSA-N
XLogP3.42
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 42895373
methyl 3-[(2R)-2-hydroxypropyl]-2-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 7848968
methyl 3-[(2R)-2-hydroxypropyl]-2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 25484272
methyl 2-(2-cyanoethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
CID 7849143
methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957632
methyl 2-(cyclohexylmethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
CID 7849075
methyl 3-(2-methylpropyl)-4-oxo-2-(2-oxopropylsulfanyl)quinazoline-7-carboxylate
CID 7957624
methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazoline-7-carboxylate
CID 8638440
methyl 3-(3-methoxypropyl)-4-oxo-2-(1-pyridin-3-ylethylsulfanyl)quinazoline-7-carboxylate
CID 55988792
methyl 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 8948455
methyl 2-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 8948460
methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(3S)-2-oxooxolan-3-yl]sulfanylquinazoline-7-carboxylate
CID 7849131

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate?
The IUPAC name of methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate (CID 7848952) is methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(C[C@H](C)O)c(S[C@H](C)c3ccccc3)nc2c1.
What is the InChIKey of methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate?
The InChIKey is SEVCQCRIMVDSFQ-UONOGXRCSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-13(24)12-23-19(25)17-10-9-16(20(26)27-3)11-18(17)22-21(23)28-14(2)15-7-5-4-6-8-15/h4-11,13-14,24H,12H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate?
methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate is sourced from PubChem (CID 7848952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).