ethyl 2-acetamido-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

C19H23N2O3S+ — CID 2429327

IUPACethyl 2-acetamido-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c1CC[NH+](Cc1ccccc1)C2
InChIInChI=1S/C19H22N2O3S/c1-3-24-19(23)17-15-9-10-21(11-14-7-5-4-6-8-14)12-16(15)25-18(17)20-13(2)22/h4-8H,3,9-12H2,1-2H3,(H,20,22)/p+1
InChIKeyHHPWGCPMQABFOF-UHFFFAOYSA-O
MW359.47 g/mol
LogP2.02
Rot. Bonds5

About ethyl 2-acetamido-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

ethyl 2-acetamido-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 2429327) has the molecular formula C19H23N2O3S+ and a molecular weight of 359.47 g/mol. Its IUPAC name is ethyl 2-acetamido-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
PubChem CID2429327
Molecular FormulaC19H23N2O3S+
Molecular Weight359.47 g/mol
Exact Mass359.14
IUPAC Nameethyl 2-acetamido-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c1CC[NH+](Cc1ccccc1)C2
InChIInChI=1S/C19H22N2O3S/c1-3-24-19(23)17-15-9-10-21(11-14-7-5-4-6-8-14)12-16(15)25-18(17)20-13(2)22/h4-8H,3,9-12H2,1-2H3,(H,20,22)/p+1
InChIKeyHHPWGCPMQABFOF-UHFFFAOYSA-O
XLogP2.02
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2-acetamido-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate with MolForge

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Related Compounds

ethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135925
ethyl 6-benzyl-2-[[(2R)-2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 2418033
ethyl 6-ethyl-2-(naphthalene-2-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135898
ethyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 2384402
ethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 3456646
ethyl 6-ethyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7163835
ethyl 2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135953
ethyl 6-ethyl-2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7579246
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-(dimethylsulfamoyl)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 3674540
ethyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2206945
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 2429327) is ethyl 2-acetamido-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is CCOC(=O)c1c(NC(C)=O)sc2c1CC[NH+](Cc1ccccc1)C2.
What is the InChIKey of ethyl 2-acetamido-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The InChIKey is HHPWGCPMQABFOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N2O3S/c1-3-24-19(23)17-15-9-10-21(11-14-7-5-4-6-8-14)12-16(15)25-18(17)20-13(2)22/h4-8H,3,9-12H2,1-2H3,(H,20,22)/p+1.
What are the key properties of ethyl 2-acetamido-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
ethyl 2-acetamido-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 2429327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).