ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C23H29FN2O3S2 — CID 41086719

IUPACethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCCN1CCc2c(sc(NC(=O)CCCSc3ccc(F)cc3)c2C(=O)OCC)C1
InChIInChI=1S/C23H29FN2O3S2/c1-3-12-26-13-11-18-19(15-26)31-22(21(18)23(28)29-4-2)25-20(27)6-5-14-30-17-9-7-16(24)8-10-17/h7-10H,3-6,11-15H2,1-2H3,(H,25,27)
InChIKeyGIJBTCZAHYKXMR-UHFFFAOYSA-N
MW464.63 g/mol
LogP5.34
Rot. Bonds10

About ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 41086719) has the molecular formula C23H29FN2O3S2 and a molecular weight of 464.63 g/mol. Its IUPAC name is ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID41086719
Molecular FormulaC23H29FN2O3S2
Molecular Weight464.63 g/mol
Exact Mass464.16
IUPAC Nameethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCCN1CCc2c(sc(NC(=O)CCCSc3ccc(F)cc3)c2C(=O)OCC)C1
InChIInChI=1S/C23H29FN2O3S2/c1-3-12-26-13-11-18-19(15-26)31-22(21(18)23(28)29-4-2)25-20(27)6-5-14-30-17-9-7-16(24)8-10-17/h7-10H,3-6,11-15H2,1-2H3,(H,25,27)
InChIKeyGIJBTCZAHYKXMR-UHFFFAOYSA-N
XLogP5.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 7546205
ethyl (6R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7546343
ethyl 2-[(4-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41044416
ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41086852
ethyl 6-benzyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 16806136
ethyl 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41272729
ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41324513
ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44901146
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
dimethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41017974
ethyl 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41151568
ethyl 6-ethyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 7545019

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 41086719) is ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCCN1CCc2c(sc(NC(=O)CCCSc3ccc(F)cc3)c2C(=O)OCC)C1.
What is the InChIKey of ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is GIJBTCZAHYKXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3S2/c1-3-12-26-13-11-18-19(15-26)31-22(21(18)23(28)29-4-2)25-20(27)6-5-14-30-17-9-7-16(24)8-10-17/h7-10H,3-6,11-15H2,1-2H3,(H,25,27).
What are the key properties of ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 464.63 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 41086719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).