dimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate

C21H20N2O5S2 — CID 1045309

IUPACdimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2cc(C)c3ccccc3n2)c(C(=O)OC)c1C
InChIInChI=1S/C21H20N2O5S2/c1-11-9-16(22-14-8-6-5-7-13(11)14)29-10-15(24)23-19-17(20(25)27-3)12(2)18(30-19)21(26)28-4/h5-9H,10H2,1-4H3,(H,23,24)
InChIKeyYFDDDCXBWTYVDY-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.22
Rot. Bonds6

About dimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 1045309) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID1045309
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Namedimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2cc(C)c3ccccc3n2)c(C(=O)OC)c1C
InChIInChI=1S/C21H20N2O5S2/c1-11-9-16(22-14-8-6-5-7-13(11)14)29-10-15(24)23-19-17(20(25)27-3)12(2)18(30-19)21(26)28-4/h5-9H,10H2,1-4H3,(H,23,24)
InChIKeyYFDDDCXBWTYVDY-UHFFFAOYSA-N
XLogP4.22
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate with MolForge

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Related Compounds

2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 3410706
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 4569888
ethyl 2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 42326992
N-(1,3-benzothiazol-2-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 39765940
ethyl (6S)-6-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2139622
N-(5-chloro-2-methylphenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 39757992
prop-2-enyl 4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
CID 39773541
dimethyl 3-methyl-5-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 7755576
N-(2,6-dichlorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 9107262
N-(2,6-difluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 4800101
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 2430340
N-(2-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 755909

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate (CID 1045309) is dimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)CSc2cc(C)c3ccccc3n2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is YFDDDCXBWTYVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-11-9-16(22-14-8-6-5-7-13(11)14)29-10-15(24)23-19-17(20(25)27-3)12(2)18(30-19)21(26)28-4/h5-9H,10H2,1-4H3,(H,23,24).
What are the key properties of dimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 444.53 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 1045309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).