methyl 2-[[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C25H23N3O4S2 — CID 2608217

IUPACmethyl 2-[[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)sc(C)c1C
InChIInChI=1S/C25H23N3O4S2/c1-15-16(2)34-22(21(15)24(31)32-3)27-20(29)14-33-25-26-19-12-8-7-11-18(19)23(30)28(25)13-17-9-5-4-6-10-17/h4-12H,13-14H2,1-3H3,(H,27,29)
InChIKeyZKBONXLZQFVSIY-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.64
Rot. Bonds7

About methyl 2-[[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2608217) has the molecular formula C25H23N3O4S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is methyl 2-[[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2608217
Molecular FormulaC25H23N3O4S2
Molecular Weight493.61 g/mol
Exact Mass493.11
IUPAC Namemethyl 2-[[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)sc(C)c1C
InChIInChI=1S/C25H23N3O4S2/c1-15-16(2)34-22(21(15)24(31)32-3)27-20(29)14-33-25-26-19-12-8-7-11-18(19)23(30)28(25)13-17-9-5-4-6-10-17/h4-12H,13-14H2,1-3H3,(H,27,29)
InChIKeyZKBONXLZQFVSIY-UHFFFAOYSA-N
XLogP4.64
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-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-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2489964
methyl 2-[[2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925233
methyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2519987
methyl 2-[[2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16510940
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2478471
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 1162808
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 46786885
ethyl 2-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1155399
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7265656
ethyl 5-acetyl-4-methyl-2-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2491110
methyl 4,5-dimethyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2482846

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 2608217) is methyl 2-[[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is ZKBONXLZQFVSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S2/c1-15-16(2)34-22(21(15)24(31)32-3)27-20(29)14-33-25-26-19-12-8-7-11-18(19)23(30)28(25)13-17-9-5-4-6-10-17/h4-12H,13-14H2,1-3H3,(H,27,29).
What are the key properties of methyl 2-[[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 493.61 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2608217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).