methyl 4-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-3-phenylquinazoline-7-carboxylate

C21H21N3O4S — CID 2574905

IUPACmethyl 4-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-3-phenylquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCC(=O)NC(C)C)nc2c1
InChIInChI=1S/C21H21N3O4S/c1-13(2)22-18(25)12-29-21-23-17-11-14(20(27)28-3)9-10-16(17)19(26)24(21)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,22,25)
InChIKeyGTCLTQVLQFZJJI-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.79
Rot. Bonds6

About methyl 4-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-3-phenylquinazoline-7-carboxylate

methyl 4-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-3-phenylquinazoline-7-carboxylate (PubChem CID 2574905) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl 4-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-3-phenylquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-3-phenylquinazoline-7-carboxylate
PubChem CID2574905
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Namemethyl 4-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-3-phenylquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCC(=O)NC(C)C)nc2c1
InChIInChI=1S/C21H21N3O4S/c1-13(2)22-18(25)12-29-21-23-17-11-14(20(27)28-3)9-10-16(17)19(26)24(21)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,22,25)
InChIKeyGTCLTQVLQFZJJI-UHFFFAOYSA-N
XLogP2.79
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-3-phenylquinazoline-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 4-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carboxylate
CID 2575065
methyl 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate
CID 2673547
methyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate
CID 7953789
2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 42736247
2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362072
methyl 2-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate
CID 24617665
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2607656
methyl 2-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate
CID 3493384
methyl 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxylate
CID 18272288
dimethyl 2-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate
CID 2461075
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-pentan-2-ylacetamide
CID 3376172
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2392047

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-3-phenylquinazoline-7-carboxylate?
The IUPAC name of methyl 4-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-3-phenylquinazoline-7-carboxylate (CID 2574905) is methyl 4-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-3-phenylquinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-3-phenylquinazoline-7-carboxylate?
The canonical SMILES for methyl 4-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-3-phenylquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCC(=O)NC(C)C)nc2c1.
What is the InChIKey of methyl 4-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-3-phenylquinazoline-7-carboxylate?
The InChIKey is GTCLTQVLQFZJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13(2)22-18(25)12-29-21-23-17-11-14(20(27)28-3)9-10-16(17)19(26)24(21)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,22,25).
What are the key properties of methyl 4-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-3-phenylquinazoline-7-carboxylate?
methyl 4-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-3-phenylquinazoline-7-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-3-phenylquinazoline-7-carboxylate is sourced from PubChem (CID 2574905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).