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

C24H32N2O5S2 — CID 41272729

IUPACethyl 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCCN1CCc2c(sc(NC(=O)CCCS(=O)(=O)c3ccc(C)cc3)c2C(=O)OCC)C1
InChIInChI=1S/C24H32N2O5S2/c1-4-13-26-14-12-19-20(16-26)32-23(22(19)24(28)31-5-2)25-21(27)7-6-15-33(29,30)18-10-8-17(3)9-11-18/h8-11H,4-7,12-16H2,1-3H3,(H,25,27)
InChIKeyDHVLDHLRHSYTGO-UHFFFAOYSA-N
MW492.66 g/mol
LogP4.19
Rot. Bonds10

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

ethyl 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 41272729) has the molecular formula C24H32N2O5S2 and a molecular weight of 492.66 g/mol. Its IUPAC name is ethyl 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID41272729
Molecular FormulaC24H32N2O5S2
Molecular Weight492.66 g/mol
Exact Mass492.18
IUPAC Nameethyl 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCCN1CCc2c(sc(NC(=O)CCCS(=O)(=O)c3ccc(C)cc3)c2C(=O)OCC)C1
InChIInChI=1S/C24H32N2O5S2/c1-4-13-26-14-12-19-20(16-26)32-23(22(19)24(28)31-5-2)25-21(27)7-6-15-33(29,30)18-10-8-17(3)9-11-18/h8-11H,4-7,12-16H2,1-3H3,(H,25,27)
InChIKeyDHVLDHLRHSYTGO-UHFFFAOYSA-N
XLogP4.19
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41151568
ethyl 2-[4-(4-chlorophenyl)sulfonylbutanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41274241
ethyl 6-methyl-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41151553
2-[4-(benzenesulfonyl)butanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 41272548
6-benzyl-2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 29151532
ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41086719
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4183391
ethyl 6-ethyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44989697
ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4126623
ethyl 6-ethyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 7545019
2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41273391
2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 22582909

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 41272729) is ethyl 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCCN1CCc2c(sc(NC(=O)CCCS(=O)(=O)c3ccc(C)cc3)c2C(=O)OCC)C1.
What is the InChIKey of ethyl 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is DHVLDHLRHSYTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5S2/c1-4-13-26-14-12-19-20(16-26)32-23(22(19)24(28)31-5-2)25-21(27)7-6-15-33(29,30)18-10-8-17(3)9-11-18/h8-11H,4-7,12-16H2,1-3H3,(H,25,27).
What are the key properties of ethyl 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 492.66 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 41272729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).