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

C21H24N2O5S2 — CID 41028587

IUPAC6-O-ethyl 3-O-methyl 2-[(3-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3cccc(SCC)c3)c2C(=O)OC)C1
InChIInChI=1S/C21H24N2O5S2/c1-4-28-21(26)23-10-9-15-16(12-23)30-19(17(15)20(25)27-3)22-18(24)13-7-6-8-14(11-13)29-5-2/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,22,24)
InChIKeyKIMBGKLWCDEBKX-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.41
Rot. Bonds6

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

6-O-ethyl 3-O-methyl 2-[(3-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 41028587) 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-[(3-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 3-O-methyl 2-[(3-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID41028587
Molecular FormulaC21H24N2O5S2
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC Name6-O-ethyl 3-O-methyl 2-[(3-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3cccc(SCC)c3)c2C(=O)OC)C1
InChIInChI=1S/C21H24N2O5S2/c1-4-28-21(26)23-10-9-15-16(12-23)30-19(17(15)20(25)27-3)22-18(24)13-7-6-8-14(11-13)29-5-2/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,22,24)
InChIKeyKIMBGKLWCDEBKX-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

diethyl 2-[(3-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41028588
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
6-O-ethyl 3-O-methyl 2-[(4-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41044410
6-O-ethyl 3-O-methyl 2-[(3-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41028749
methyl 2-[(3-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44988278
6-O-ethyl 3-O-methyl 2-[(4-acetylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4641772
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-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 7565206
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
diethyl 2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 3437323
diethyl 2-[(3,4-diethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993334
3-O-ethyl 6-O-methyl 2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018046

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 3-O-methyl 2-[(3-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-[(3-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 41028587) is 6-O-ethyl 3-O-methyl 2-[(3-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-[(3-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-[(3-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3cccc(SCC)c3)c2C(=O)OC)C1.
What is the InChIKey of 6-O-ethyl 3-O-methyl 2-[(3-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is KIMBGKLWCDEBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c1-4-28-21(26)23-10-9-15-16(12-23)30-19(17(15)20(25)27-3)22-18(24)13-7-6-8-14(11-13)29-5-2/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,22,24).
What are the key properties of 6-O-ethyl 3-O-methyl 2-[(3-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
6-O-ethyl 3-O-methyl 2-[(3-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-[(3-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 41028587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).