dimethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C20H22N2O7S2 — CID 41017991

IUPACdimethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCS(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C(=O)OC)C3)cc1
InChIInChI=1S/C20H22N2O7S2/c1-4-31(26,27)13-7-5-12(6-8-13)17(23)21-18-16(19(24)28-2)14-9-10-22(20(25)29-3)11-15(14)30-18/h5-8H,4,9-11H2,1-3H3,(H,21,23)
InChIKeyRMOCOHKHNKSEJL-UHFFFAOYSA-N
MW466.54 g/mol
LogP2.71
Rot. Bonds5

About dimethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

dimethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 41017991) has the molecular formula C20H22N2O7S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is dimethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID41017991
Molecular FormulaC20H22N2O7S2
Molecular Weight466.54 g/mol
Exact Mass466.09
IUPAC Namedimethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCS(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C(=O)OC)C3)cc1
InChIInChI=1S/C20H22N2O7S2/c1-4-31(26,27)13-7-5-12(6-8-13)17(23)21-18-16(19(24)28-2)14-9-10-22(20(25)29-3)11-15(14)30-18/h5-8H,4,9-11H2,1-3H3,(H,21,23)
InChIKeyRMOCOHKHNKSEJL-UHFFFAOYSA-N
XLogP2.71
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41017921
dimethyl 2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993421
6-O-ethyl 3-O-methyl 2-[(3-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41028749
6-O-ethyl 3-O-methyl 2-[(4-acetylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4641772
methyl 3-carbamoyl-2-[[4-(diethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018090
methyl 6-acetyl-2-[(3-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18577040
methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4055304
6-O-ethyl 3-O-methyl 2-[(4-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41044410
ethyl 6-ethyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44989697
dimethyl 2-[(3,5-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41017916
3-O-ethyl 6-O-methyl 2-[[2-(benzenesulfonyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018064
methyl (6R)-2-[(4-ethylsulfonylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579462

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of dimethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 41017991) is dimethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for dimethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCS(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C(=O)OC)C3)cc1.
What is the InChIKey of dimethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is RMOCOHKHNKSEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S2/c1-4-31(26,27)13-7-5-12(6-8-13)17(23)21-18-16(19(24)28-2)14-9-10-22(20(25)29-3)11-15(14)30-18/h5-8H,4,9-11H2,1-3H3,(H,21,23).
What are the key properties of dimethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
dimethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 466.54 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 41017991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).