ethyl 6-acetyl-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C20H22N2O4S2 — CID 7565206

IUPACethyl 6-acetyl-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(SC)c2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C20H22N2O4S2/c1-4-26-20(25)17-15-8-9-22(12(2)23)11-16(15)28-19(17)21-18(24)13-6-5-7-14(10-13)27-3/h5-7,10H,4,8-9,11H2,1-3H3,(H,21,24)
InChIKeyOTWQUYYSASTANM-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.80
Rot. Bonds5

About ethyl 6-acetyl-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-acetyl-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 7565206) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is ethyl 6-acetyl-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetyl-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID7565206
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Nameethyl 6-acetyl-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(SC)c2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C20H22N2O4S2/c1-4-26-20(25)17-15-8-9-22(12(2)23)11-16(15)28-19(17)21-18(24)13-6-5-7-14(10-13)27-3/h5-7,10H,4,8-9,11H2,1-3H3,(H,21,24)
InChIKeyOTWQUYYSASTANM-UHFFFAOYSA-N
XLogP3.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-acetyl-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

diethyl 2-[(3-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41028588
ethyl 6-acetyl-2-[(3,5-dimethylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950200
ethyl 6-acetyl-2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4568036
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-methylsulfanylbenzamide
CID 7266903
ethyl 3-cyano-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 7565214
6-O-ethyl 3-O-methyl 2-[(3-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41028587
ethyl 6-acetyl-2-(1,3-benzodioxole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 40959584
3-O-ethyl 6-O-methyl 2-[(3-bromobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018000
ethyl 6-acetyl-2-[(2-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4667439
6-O-ethyl 3-O-methyl 2-[(3-propan-2-ylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16811242
methyl 6-acetyl-2-[(3-bromobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3513473
ethyl 6-acetyl-2-[2-(3-aminophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18894616

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyl-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-acetyl-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 7565206) is ethyl 6-acetyl-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-acetyl-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-acetyl-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc(SC)c2)sc2c1CCN(C(C)=O)C2.
What is the InChIKey of ethyl 6-acetyl-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is OTWQUYYSASTANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-4-26-20(25)17-15-8-9-22(12(2)23)11-16(15)28-19(17)21-18(24)13-6-5-7-14(10-13)27-3/h5-7,10H,4,8-9,11H2,1-3H3,(H,21,24).
What are the key properties of ethyl 6-acetyl-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 6-acetyl-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyl-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 7565206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).