methyl 2-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate

C23H27N3O4S — CID 3557960

IUPACmethyl 2-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate
SMILESCCOc1ccc(-n2c(CNC(CCSC)C(=O)OC)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H27N3O4S/c1-4-30-17-11-9-16(10-12-17)26-21(15-24-20(13-14-31-3)23(28)29-2)25-19-8-6-5-7-18(19)22(26)27/h5-12,20,24H,4,13-15H2,1-3H3
InChIKeyUEIBBHDKRGSEPA-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.17
Rot. Bonds10

About methyl 2-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate

methyl 2-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate (PubChem CID 3557960) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is methyl 2-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate
PubChem CID3557960
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Namemethyl 2-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate
SMILESCCOc1ccc(-n2c(CNC(CCSC)C(=O)OC)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H27N3O4S/c1-4-30-17-11-9-16(10-12-17)26-21(15-24-20(13-14-31-3)23(28)29-2)25-19-8-6-5-7-18(19)22(26)27/h5-12,20,24H,4,13-15H2,1-3H3
InChIKeyUEIBBHDKRGSEPA-UHFFFAOYSA-N
XLogP3.17
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl 2-[[3-(2,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate
CID 4612133
2-[[[(1S)-1-(4-bromophenyl)propyl]amino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 51565114
2-[[1-(3,4-diethoxyphenyl)ethylamino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 47010930
2-amino-3-(4-ethoxyphenyl)quinazolin-4-one
CID 71652489
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2396679
N-cyclopentyl-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3949503
3-(4-ethoxyphenyl)-2-[(1S)-1-(methylamino)ethyl]quinazolin-4-one
CID 769872
3-(4-ethoxyphenyl)-2-[[[1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]quinazolin-4-one;sulfuric acid
CID 47011223
(2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
CID 26517105
diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate
CID 3783114
2-(1-bromoethyl)-3-(4-ethoxyphenyl)quinazolin-4-one
CID 58601638
2-(butylaminomethyl)-3-(4-methoxyphenyl)quinazolin-4-one
CID 131874393

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate (CID 3557960) is methyl 2-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate is CCOc1ccc(-n2c(CNC(CCSC)C(=O)OC)nc3ccccc3c2=O)cc1.
What is the InChIKey of methyl 2-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate?
The InChIKey is UEIBBHDKRGSEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-4-30-17-11-9-16(10-12-17)26-21(15-24-20(13-14-31-3)23(28)29-2)25-19-8-6-5-7-18(19)22(26)27/h5-12,20,24H,4,13-15H2,1-3H3.
What are the key properties of methyl 2-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate?
methyl 2-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate has a molecular weight of 441.55 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 3557960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).