methyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate

C18H22N4O5S — CID 7737925

IUPACmethyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate
SMILESCCCCn1c(SCC(=O)NNC(C)=O)nc2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C18H22N4O5S/c1-4-5-8-22-16(25)13-7-6-12(17(26)27-3)9-14(13)19-18(22)28-10-15(24)21-20-11(2)23/h6-7,9H,4-5,8,10H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyYQKHZUUMHZBETG-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.24
Rot. Bonds7

About methyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate

methyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate (PubChem CID 7737925) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is methyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate
PubChem CID7737925
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Namemethyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate
SMILESCCCCn1c(SCC(=O)NNC(C)=O)nc2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C18H22N4O5S/c1-4-5-8-22-16(25)13-7-6-12(17(26)27-3)9-14(13)19-18(22)28-10-15(24)21-20-11(2)23/h6-7,9H,4-5,8,10H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyYQKHZUUMHZBETG-UHFFFAOYSA-N
XLogP1.24
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-butyl-2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 2488219
methyl 3-butyl-4-oxo-2-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylquinazoline-7-carboxylate
CID 2488188
methyl 3-butyl-4-oxo-2-(2-oxo-2-propan-2-yloxyethyl)sulfanylquinazoline-7-carboxylate
CID 7737932
methyl 3-butyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 7737955
methyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate
CID 7737949
methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 7469138
methyl 3-(2-methylpropyl)-4-oxo-2-(2-oxopropylsulfanyl)quinazoline-7-carboxylate
CID 7957624
methyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4299699
N'-acetyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetohydrazide
CID 8674995
methyl 3-[(2R)-2-hydroxypropyl]-2-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 7848968
methyl 2-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957592
methyl 3-(3-methoxypropyl)-2-[2-(3-methylbutoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 55883318

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate (CID 7737925) is methyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate is CCCCn1c(SCC(=O)NNC(C)=O)nc2cc(C(=O)OC)ccc2c1=O.
What is the InChIKey of methyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate?
The InChIKey is YQKHZUUMHZBETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-4-5-8-22-16(25)13-7-6-12(17(26)27-3)9-14(13)19-18(22)28-10-15(24)21-20-11(2)23/h6-7,9H,4-5,8,10H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of methyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate?
methyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 7737925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).