methyl 3-butyl-4-oxo-2-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate

C22H29N3O5S — CID 24982534

IUPACmethyl 3-butyl-4-oxo-2-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate
SMILESCCCCn1c(SC(C)C(=O)NCC2CCCO2)nc2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C22H29N3O5S/c1-4-5-10-25-20(27)17-9-8-15(21(28)29-3)12-18(17)24-22(25)31-14(2)19(26)23-13-16-7-6-11-30-16/h8-9,12,14,16H,4-7,10-11,13H2,1-3H3,(H,23,26)
InChIKeyGZTUGYIMFUKECH-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.76
Rot. Bonds9

About methyl 3-butyl-4-oxo-2-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate

methyl 3-butyl-4-oxo-2-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate (PubChem CID 24982534) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is methyl 3-butyl-4-oxo-2-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-4-oxo-2-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate
PubChem CID24982534
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Namemethyl 3-butyl-4-oxo-2-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate
SMILESCCCCn1c(SC(C)C(=O)NCC2CCCO2)nc2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C22H29N3O5S/c1-4-5-10-25-20(27)17-9-8-15(21(28)29-3)12-18(17)24-22(25)31-14(2)19(26)23-13-16-7-6-11-30-16/h8-9,12,14,16H,4-7,10-11,13H2,1-3H3,(H,23,26)
InChIKeyGZTUGYIMFUKECH-UHFFFAOYSA-N
XLogP2.76
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-butyl-4-oxo-2-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]sulfanylquinazoline-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

Ethyl 2-[[2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 3334096
4-[2-[(cyanomethyl)thio]-4-oxoquinazolin-3(4H)-yl]-N-(tetrahydrofuran-2-ylmethyl)butanamide
CID 3491527
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 4788606
Methyl 3-ethyl-2-(ethylthio)-4-oxo-3,4-dihydro-7-quinazolinecarboxylate
CID 687986
Methyl 2-(4-carbamoylpiperidin-1-yl)-4-oxo-3,1-benzothiazine-7-carboxylate
CID 3245695
3-allyl-4-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)thio]-N-(tetrahydrofuran-2-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide
CID 3237611
Methyl 2-({2-[(2-methoxyphenyl)amino]-2-oxoethyl}thio)-4-oxo-3-(tetrahydrofuran-2-ylmethyl)-3,4-dihydroquinazoline-7-carboxylate
CID 3237892
4-[2-{[2-(sec-butylamino)-2-oxoethyl]thio}-4-oxoquinazolin-3(4H)-yl]-N-(tetrahydrofuran-2-ylmethyl)butanamide
CID 3238074
Methyl 3-(2-morpholin-4-ylethyl)-4-oxo-2-[(2-oxo-2-phenylethyl)thio]-3,4-dihydroquinazoline-7-carboxylate
CID 3239758
Ethyl [(3-(2-furylmethyl)-4-oxo-7-{[(tetrahydrofuran-2-ylmethyl)amino]carbonyl}-3,4-dihydroquinazolin-2-yl)thio]acetate
CID 3242616
Methyl 2-[(cyanomethyl)thio]-3-cyclohexyl-4-oxo-3,4-dihydroquinazoline-7-carboxylate
CID 3242863
4-[2-{[2-(cyclohexylamino)-2-oxoethyl]thio}-4-oxoquinazolin-3(4H)-yl]-N-(tetrahydrofuran-2-ylmethyl)butanamide
CID 3243062

Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-4-oxo-2-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate?
The IUPAC name of methyl 3-butyl-4-oxo-2-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate (CID 24982534) is methyl 3-butyl-4-oxo-2-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-butyl-4-oxo-2-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-butyl-4-oxo-2-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate is CCCCn1c(SC(C)C(=O)NCC2CCCO2)nc2cc(C(=O)OC)ccc2c1=O.
What is the InChIKey of methyl 3-butyl-4-oxo-2-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate?
The InChIKey is GZTUGYIMFUKECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-4-5-10-25-20(27)17-9-8-15(21(28)29-3)12-18(17)24-22(25)31-14(2)19(26)23-13-16-7-6-11-30-16/h8-9,12,14,16H,4-7,10-11,13H2,1-3H3,(H,23,26).
What are the key properties of methyl 3-butyl-4-oxo-2-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate?
methyl 3-butyl-4-oxo-2-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-4-oxo-2-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate is sourced from PubChem (CID 24982534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).