6-O-ethyl 3-O-methyl 2-[(4-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C21H24N2O5S2 — CID 41044410

IUPAC6-O-ethyl 3-O-methyl 2-[(4-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(SCC)cc3)c2C(=O)OC)C1
InChIInChI=1S/C21H24N2O5S2/c1-4-28-21(26)23-11-10-15-16(12-23)30-19(17(15)20(25)27-3)22-18(24)13-6-8-14(9-7-13)29-5-2/h6-9H,4-5,10-12H2,1-3H3,(H,22,24)
InChIKeyHRFTXZQXZVIXJG-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.41
Rot. Bonds6

About 6-O-ethyl 3-O-methyl 2-[(4-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

6-O-ethyl 3-O-methyl 2-[(4-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 41044410) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 6-O-ethyl 3-O-methyl 2-[(4-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 3-O-methyl 2-[(4-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID41044410
Molecular FormulaC21H24N2O5S2
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC Name6-O-ethyl 3-O-methyl 2-[(4-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(SCC)cc3)c2C(=O)OC)C1
InChIInChI=1S/C21H24N2O5S2/c1-4-28-21(26)23-11-10-15-16(12-23)30-19(17(15)20(25)27-3)22-18(24)13-6-8-14(9-7-13)29-5-2/h6-9H,4-5,10-12H2,1-3H3,(H,22,24)
InChIKeyHRFTXZQXZVIXJG-UHFFFAOYSA-N
XLogP4.41
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-O-ethyl 3-O-methyl 2-[(4-acetylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4641772
6-O-ethyl 3-O-methyl 2-[(3-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41028587
diethyl 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41139472
diethyl 2-[(3-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41028588
diethyl 2-[(4-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5115016
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
diethyl 2-[(4-ethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4609280
ethyl 2-[(4-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41044416
6-O-ethyl 3-O-methyl 2-(1,3-benzodioxole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 40959593
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
3-O-ethyl 6-O-methyl 2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018046
ethyl 2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579207

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 3-O-methyl 2-[(4-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of 6-O-ethyl 3-O-methyl 2-[(4-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 41044410) is 6-O-ethyl 3-O-methyl 2-[(4-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for 6-O-ethyl 3-O-methyl 2-[(4-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for 6-O-ethyl 3-O-methyl 2-[(4-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(SCC)cc3)c2C(=O)OC)C1.
What is the InChIKey of 6-O-ethyl 3-O-methyl 2-[(4-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is HRFTXZQXZVIXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c1-4-28-21(26)23-11-10-15-16(12-23)30-19(17(15)20(25)27-3)22-18(24)13-6-8-14(9-7-13)29-5-2/h6-9H,4-5,10-12H2,1-3H3,(H,22,24).
What are the key properties of 6-O-ethyl 3-O-methyl 2-[(4-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
6-O-ethyl 3-O-methyl 2-[(4-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 448.57 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 3-O-methyl 2-[(4-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 41044410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).