ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

C21H28N3O5S2+ — CID 3674540

IUPACethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c1CC[NH+](CC)C2
InChIInChI=1S/C21H27N3O5S2/c1-5-24-12-11-16-17(13-24)30-20(18(16)21(26)29-6-2)22-19(25)14-7-9-15(10-8-14)31(27,28)23(3)4/h7-10H,5-6,11-13H2,1-4H3,(H,22,25)/p+1
InChIKeyWGYVDWPXAHJYBZ-UHFFFAOYSA-O
MW466.61 g/mol
LogP1.39
Rot. Bonds7

About ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 3674540) has the molecular formula C21H28N3O5S2+ and a molecular weight of 466.61 g/mol. Its IUPAC name is ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
PubChem CID3674540
Molecular FormulaC21H28N3O5S2+
Molecular Weight466.61 g/mol
Exact Mass466.15
IUPAC Nameethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c1CC[NH+](CC)C2
InChIInChI=1S/C21H27N3O5S2/c1-5-24-12-11-16-17(13-24)30-20(18(16)21(26)29-6-2)22-19(25)14-7-9-15(10-8-14)31(27,28)23(3)4/h7-10H,5-6,11-13H2,1-4H3,(H,22,25)/p+1
InChIKeyWGYVDWPXAHJYBZ-UHFFFAOYSA-O
XLogP1.39
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 3674547
ethyl 6-ethyl-2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7579246
ethyl 6-ethyl-2-(naphthalene-2-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135898
methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 5050663
ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4996331
ethyl 6-ethyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7163835
methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7136033
ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 40855480
ethyl 6-benzyl-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4099251
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135887
ethyl 2-[[4-[cyclopentyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 43947306
ethyl 2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41363992

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 3674540) is ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c1CC[NH+](CC)C2.
What is the InChIKey of ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The InChIKey is WGYVDWPXAHJYBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O5S2/c1-5-24-12-11-16-17(13-24)30-20(18(16)21(26)29-6-2)22-19(25)14-7-9-15(10-8-14)31(27,28)23(3)4/h7-10H,5-6,11-13H2,1-4H3,(H,22,25)/p+1.
What are the key properties of ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 466.61 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 3674540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).