methyl 4,5-dimethyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

C24H21N3O4S2 — CID 2105026

IUPACmethyl 4,5-dimethyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)sc(C)c1C
InChIInChI=1S/C24H21N3O4S2/c1-14-15(2)33-21(20(14)23(30)31-3)26-19(28)13-32-24-25-18-12-8-7-11-17(18)22(29)27(24)16-9-5-4-6-10-16/h4-12H,13H2,1-3H3,(H,26,28)
InChIKeyPPNIXSUMWRTMFX-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.58
Rot. Bonds6

About methyl 4,5-dimethyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 2105026) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID2105026
Molecular FormulaC24H21N3O4S2
Molecular Weight479.58 g/mol
Exact Mass479.10
IUPAC Namemethyl 4,5-dimethyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)sc(C)c1C
InChIInChI=1S/C24H21N3O4S2/c1-14-15(2)33-21(20(14)23(30)31-3)26-19(28)13-32-24-25-18-12-8-7-11-17(18)22(29)27(24)16-9-5-4-6-10-16/h4-12H,13H2,1-3H3,(H,26,28)
InChIKeyPPNIXSUMWRTMFX-UHFFFAOYSA-N
XLogP4.58
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4,5-dimethyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-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

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 2105026) is methyl 4,5-dimethyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is PPNIXSUMWRTMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c1-14-15(2)33-21(20(14)23(30)31-3)26-19(28)13-32-24-25-18-12-8-7-11-17(18)22(29)27(24)16-9-5-4-6-10-16/h4-12H,13H2,1-3H3,(H,26,28).
What are the key properties of methyl 4,5-dimethyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2105026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).