methyl 2-[2-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate

C18H23N3O4S — CID 9309881

IUPACmethyl 2-[2-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(S[C@H](C)C(=O)NCC(C)C)nc2ccccc2c1=O
InChIInChI=1S/C18H23N3O4S/c1-11(2)9-19-16(23)12(3)26-18-20-14-8-6-5-7-13(14)17(24)21(18)10-15(22)25-4/h5-8,11-12H,9-10H2,1-4H3,(H,19,23)/t12-/m1/s1
InChIKeyCEQDJBBUFPDGSV-GFCCVEGCSA-N
MW377.47 g/mol
LogP1.82
Rot. Bonds7

About methyl 2-[2-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate

methyl 2-[2-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate (PubChem CID 9309881) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is methyl 2-[2-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
PubChem CID9309881
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Namemethyl 2-[2-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(S[C@H](C)C(=O)NCC(C)C)nc2ccccc2c1=O
InChIInChI=1S/C18H23N3O4S/c1-11(2)9-19-16(23)12(3)26-18-20-14-8-6-5-7-13(14)17(24)21(18)10-15(22)25-4/h5-8,11-12H,9-10H2,1-4H3,(H,19,23)/t12-/m1/s1
InChIKeyCEQDJBBUFPDGSV-GFCCVEGCSA-N
XLogP1.82
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 27977319
methyl 2-[2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868916
methyl 2-[4-oxo-2-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]sulfanylquinazolin-3-yl]acetate
CID 9309898
methyl 2-[2-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647638
methyl 2-[2-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 9309896
methyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 9309890
N-(2-methylpropyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide
CID 46625010
methyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate
CID 9000552
2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 14721779
N-carbamoyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3994935
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-methylpropyl)propanamide
CID 55420439
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46624504

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[2-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate (CID 9309881) is methyl 2-[2-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate is COC(=O)Cn1c(S[C@H](C)C(=O)NCC(C)C)nc2ccccc2c1=O.
What is the InChIKey of methyl 2-[2-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The InChIKey is CEQDJBBUFPDGSV-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-11(2)9-19-16(23)12(3)26-18-20-14-8-6-5-7-13(14)17(24)21(18)10-15(22)25-4/h5-8,11-12H,9-10H2,1-4H3,(H,19,23)/t12-/m1/s1.
What are the key properties of methyl 2-[2-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
methyl 2-[2-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate has a molecular weight of 377.47 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate is sourced from PubChem (CID 9309881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).