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

C21H26N2O3S2 — CID 7545019

IUPACethyl 6-ethyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ccc(C)cc2)sc2c1CCN(CC)C2
InChIInChI=1S/C21H26N2O3S2/c1-4-23-11-10-16-17(12-23)28-20(19(16)21(25)26-5-2)22-18(24)13-27-15-8-6-14(3)7-9-15/h6-9H,4-5,10-13H2,1-3H3,(H,22,24)
InChIKeyNWEALVALAPTKGJ-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.34
Rot. Bonds7

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

ethyl 6-ethyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 7545019) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is ethyl 6-ethyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID7545019
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Nameethyl 6-ethyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ccc(C)cc2)sc2c1CCN(CC)C2
InChIInChI=1S/C21H26N2O3S2/c1-4-23-11-10-16-17(12-23)28-20(19(16)21(25)26-5-2)22-18(24)13-27-15-8-6-14(3)7-9-15/h6-9H,4-5,10-13H2,1-3H3,(H,22,24)
InChIKeyNWEALVALAPTKGJ-UHFFFAOYSA-N
XLogP4.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 6-ethyl-2-[[2-(4-methylphenoxy)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950132
ethyl 6-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7545051
ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 8718623
3-O-ethyl 6-O-methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018072
ethyl 6-ethyl-2-[[2-(2-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 17468013
ethyl 6-ethyl-2-[[2-(2-methoxyphenoxy)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43949988
ethyl 2-[(4-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41044416
methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 7546205
ethyl 6-ethyl-2-[(2-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 7565021
6-O-ethyl 3-O-methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16811092
ethyl 6-ethyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 16838528
ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41086719

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-ethyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 7545019) is ethyl 6-ethyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-ethyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2ccc(C)cc2)sc2c1CCN(CC)C2.
What is the InChIKey of ethyl 6-ethyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is NWEALVALAPTKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-4-23-11-10-16-17(12-23)28-20(19(16)21(25)26-5-2)22-18(24)13-27-15-8-6-14(3)7-9-15/h6-9H,4-5,10-13H2,1-3H3,(H,22,24).
What are the key properties of ethyl 6-ethyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 6-ethyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 418.58 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 7545019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).