methyl 2-[(3-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

C21H27ClN2O3S2 — CID 44988278

IUPACmethyl 2-[(3-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCCN1CCc2c(sc(NC(=O)c3cccc(SCC)c3)c2C(=O)OC)C1.Cl
InChIInChI=1S/C21H26N2O3S2.ClH/c1-4-10-23-11-9-16-17(13-23)28-20(18(16)21(25)26-3)22-19(24)14-7-6-8-15(12-14)27-5-2;/h6-8,12H,4-5,9-11,13H2,1-3H3,(H,22,24);1H
InChIKeyFPELFFZBOQMEPG-UHFFFAOYSA-N
MW455.05 g/mol
LogP5.09
Rot. Bonds7

About methyl 2-[(3-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

methyl 2-[(3-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 44988278) has the molecular formula C21H27ClN2O3S2 and a molecular weight of 455.05 g/mol. Its IUPAC name is methyl 2-[(3-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(3-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
PubChem CID44988278
Molecular FormulaC21H27ClN2O3S2
Molecular Weight455.05 g/mol
Exact Mass454.12
IUPAC Namemethyl 2-[(3-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCCN1CCc2c(sc(NC(=O)c3cccc(SCC)c3)c2C(=O)OC)C1.Cl
InChIInChI=1S/C21H26N2O3S2.ClH/c1-4-10-23-11-9-16-17(13-23)28-20(18(16)21(25)26-3)22-19(24)14-7-6-8-15(12-14)27-5-2;/h6-8,12H,4-5,9-11,13H2,1-3H3,(H,22,24);1H
InChIKeyFPELFFZBOQMEPG-UHFFFAOYSA-N
XLogP5.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.05
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride with MolForge

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Related Compounds

methyl 2-[(3-methylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44990116
6-O-ethyl 3-O-methyl 2-[(3-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41028587
methyl 2-[(3-ethylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41028758
ethyl 2-[(4-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41044416
diethyl 2-[(3-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41028588
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950083
methyl 2-(3,3-diphenylpropanoylamino)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950029
methyl 6-ethyl-2-[(3-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44990104
methyl 6-ethyl-2-[(3-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41028731
methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 7546205
2-[(3-ethylsulfanylbenzoyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 7578887
methyl 6-benzyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973474

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-[(3-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 44988278) is methyl 2-[(3-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-[(3-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-[(3-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is CCCN1CCc2c(sc(NC(=O)c3cccc(SCC)c3)c2C(=O)OC)C1.Cl.
What is the InChIKey of methyl 2-[(3-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The InChIKey is FPELFFZBOQMEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S2.ClH/c1-4-10-23-11-9-16-17(13-23)28-20(18(16)21(25)26-3)22-19(24)14-7-6-8-15(12-14)27-5-2;/h6-8,12H,4-5,9-11,13H2,1-3H3,(H,22,24);1H.
What are the key properties of methyl 2-[(3-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
methyl 2-[(3-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 455.05 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 44988278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).