dimethyl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate

C22H27NO8S — CID 2933338

IUPACdimethyl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOc1cc(C(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)cc(OCC)c1OCC
InChIInChI=1S/C22H27NO8S/c1-7-29-14-10-13(11-15(30-8-2)17(14)31-9-3)19(24)23-20-16(21(25)27-5)12(4)18(32-20)22(26)28-6/h10-11H,7-9H2,1-6H3,(H,23,24)
InChIKeyWQSSRFQIIKOBEA-UHFFFAOYSA-N
MW465.52 g/mol
LogP4.08
Rot. Bonds10

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

dimethyl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 2933338) has the molecular formula C22H27NO8S and a molecular weight of 465.52 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate
PubChem CID2933338
Molecular FormulaC22H27NO8S
Molecular Weight465.52 g/mol
Exact Mass465.15
IUPAC Namedimethyl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOc1cc(C(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)cc(OCC)c1OCC
InChIInChI=1S/C22H27NO8S/c1-7-29-14-10-13(11-15(30-8-2)17(14)31-9-3)19(24)23-20-16(21(25)27-5)12(4)18(32-20)22(26)28-6/h10-11H,7-9H2,1-6H3,(H,23,24)
InChIKeyWQSSRFQIIKOBEA-UHFFFAOYSA-N
XLogP4.08
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

dipropan-2-yl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 5108899
dimethyl 5-[(4-tert-butylbenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5177463
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
4-cyano-N,N-diethyl-3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2-carboxamide
CID 3766067
methyl 5-[(2-ethoxyphenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1130816
dimethyl 5-[(3-amino-4-propoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 110502856
methyl 6-propan-2-yl-2-[(3,4,5-triethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4140834
dipropan-2-yl 5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5166720
dimethyl 5-[[4-(diethylsulfamoyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 41085326
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
dimethyl 5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1221956
dimethyl 5-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 110503972

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate (CID 2933338) is dimethyl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate is CCOc1cc(C(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)cc(OCC)c1OCC.
What is the InChIKey of dimethyl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is WQSSRFQIIKOBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO8S/c1-7-29-14-10-13(11-15(30-8-2)17(14)31-9-3)19(24)23-20-16(21(25)27-5)12(4)18(32-20)22(26)28-6/h10-11H,7-9H2,1-6H3,(H,23,24).
What are the key properties of dimethyl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 465.52 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2933338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).