methyl 3-[2-[1-(2-chlorophenyl)ethylsulfanyl]-4-oxoquinazolin-3-yl]propanoate

C20H19ClN2O3S — CID 18197210

IUPACmethyl 3-[2-[1-(2-chlorophenyl)ethylsulfanyl]-4-oxoquinazolin-3-yl]propanoate
SMILESCOC(=O)CCn1c(SC(C)c2ccccc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C20H19ClN2O3S/c1-13(14-7-3-5-9-16(14)21)27-20-22-17-10-6-4-8-15(17)19(25)23(20)12-11-18(24)26-2/h3-10,13H,11-12H2,1-2H3
InChIKeySUFYXBKGOYZYNW-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.47
Rot. Bonds6

About methyl 3-[2-[1-(2-chlorophenyl)ethylsulfanyl]-4-oxoquinazolin-3-yl]propanoate

methyl 3-[2-[1-(2-chlorophenyl)ethylsulfanyl]-4-oxoquinazolin-3-yl]propanoate (PubChem CID 18197210) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is methyl 3-[2-[1-(2-chlorophenyl)ethylsulfanyl]-4-oxoquinazolin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[1-(2-chlorophenyl)ethylsulfanyl]-4-oxoquinazolin-3-yl]propanoate
PubChem CID18197210
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Namemethyl 3-[2-[1-(2-chlorophenyl)ethylsulfanyl]-4-oxoquinazolin-3-yl]propanoate
SMILESCOC(=O)CCn1c(SC(C)c2ccccc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C20H19ClN2O3S/c1-13(14-7-3-5-9-16(14)21)27-20-22-17-10-6-4-8-15(17)19(25)23(20)12-11-18(24)26-2/h3-10,13H,11-12H2,1-2H3
InChIKeySUFYXBKGOYZYNW-UHFFFAOYSA-N
XLogP4.47
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 7644775
methyl 3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propanoate
CID 9066303
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
7-chloro-2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 7359679
methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate
CID 9066302
methyl 3-[2-(chloromethyl)-4-oxoquinazolin-3-yl]propanoate
CID 61295376
2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515522
2-[1-(2-chlorophenyl)ethylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4825080
methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate
CID 7644803
methyl 2-[2-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 27977319
methyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate
CID 9066377

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[1-(2-chlorophenyl)ethylsulfanyl]-4-oxoquinazolin-3-yl]propanoate?
The IUPAC name of methyl 3-[2-[1-(2-chlorophenyl)ethylsulfanyl]-4-oxoquinazolin-3-yl]propanoate (CID 18197210) is methyl 3-[2-[1-(2-chlorophenyl)ethylsulfanyl]-4-oxoquinazolin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[1-(2-chlorophenyl)ethylsulfanyl]-4-oxoquinazolin-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-[1-(2-chlorophenyl)ethylsulfanyl]-4-oxoquinazolin-3-yl]propanoate is COC(=O)CCn1c(SC(C)c2ccccc2Cl)nc2ccccc2c1=O.
What is the InChIKey of methyl 3-[2-[1-(2-chlorophenyl)ethylsulfanyl]-4-oxoquinazolin-3-yl]propanoate?
The InChIKey is SUFYXBKGOYZYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-13(14-7-3-5-9-16(14)21)27-20-22-17-10-6-4-8-15(17)19(25)23(20)12-11-18(24)26-2/h3-10,13H,11-12H2,1-2H3.
What are the key properties of methyl 3-[2-[1-(2-chlorophenyl)ethylsulfanyl]-4-oxoquinazolin-3-yl]propanoate?
methyl 3-[2-[1-(2-chlorophenyl)ethylsulfanyl]-4-oxoquinazolin-3-yl]propanoate has a molecular weight of 402.90 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[1-(2-chlorophenyl)ethylsulfanyl]-4-oxoquinazolin-3-yl]propanoate is sourced from PubChem (CID 18197210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).