methyl 2-[2-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate

C21H20ClN3O4S — CID 27977319

IUPACmethyl 2-[2-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(S[C@@H](C)C(=O)NCc2ccccc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C21H20ClN3O4S/c1-13(19(27)23-11-14-7-3-5-9-16(14)22)30-21-24-17-10-6-4-8-15(17)20(28)25(21)12-18(26)29-2/h3-10,13H,11-12H2,1-2H3,(H,23,27)/t13-/m0/s1
InChIKeyYDFMRRUKCKTBBZ-ZDUSSCGKSA-N
MW445.93 g/mol
LogP3.02
Rot. Bonds7

About methyl 2-[2-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate

methyl 2-[2-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate (PubChem CID 27977319) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is methyl 2-[2-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
PubChem CID27977319
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Namemethyl 2-[2-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(S[C@@H](C)C(=O)NCc2ccccc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C21H20ClN3O4S/c1-13(19(27)23-11-14-7-3-5-9-16(14)22)30-21-24-17-10-6-4-8-15(17)20(28)25(21)12-18(26)29-2/h3-10,13H,11-12H2,1-2H3,(H,23,27)/t13-/m0/s1
InChIKeyYDFMRRUKCKTBBZ-ZDUSSCGKSA-N
XLogP3.02
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[2-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 9309881
(2R)-N-[(2-chlorophenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 8726183
(2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 8734793
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
(2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7235274
methyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate
CID 9000552
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 51234387
N-[(2-chlorophenyl)methyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7455992
2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 14721779

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[2-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate (CID 27977319) is methyl 2-[2-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate is COC(=O)Cn1c(S[C@@H](C)C(=O)NCc2ccccc2Cl)nc2ccccc2c1=O.
What is the InChIKey of methyl 2-[2-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The InChIKey is YDFMRRUKCKTBBZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-13(19(27)23-11-14-7-3-5-9-16(14)22)30-21-24-17-10-6-4-8-15(17)20(28)25(21)12-18(26)29-2/h3-10,13H,11-12H2,1-2H3,(H,23,27)/t13-/m0/s1.
What are the key properties of methyl 2-[2-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
methyl 2-[2-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate has a molecular weight of 445.93 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate is sourced from PubChem (CID 27977319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).