methyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

C21H25ClN2O5S — CID 44917665

IUPACmethyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCCN1CCc2c(sc(NC(=O)Cc3ccc4c(c3)OCO4)c2C(=O)OC)C1.Cl
InChIInChI=1S/C21H24N2O5S.ClH/c1-3-7-23-8-6-14-17(11-23)29-20(19(14)21(25)26-2)22-18(24)10-13-4-5-15-16(9-13)28-12-27-15;/h4-5,9H,3,6-8,10-12H2,1-2H3,(H,22,24);1H
InChIKeyUWLJIJPDUGHZEA-UHFFFAOYSA-N
MW452.96 g/mol
LogP3.63
Rot. Bonds6

About methyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

methyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 44917665) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is methyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
PubChem CID44917665
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Namemethyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCCN1CCc2c(sc(NC(=O)Cc3ccc4c(c3)OCO4)c2C(=O)OC)C1.Cl
InChIInChI=1S/C21H24N2O5S.ClH/c1-3-7-23-8-6-14-17(11-23)29-20(19(14)21(25)26-2)22-18(24)10-13-4-5-15-16(9-13)28-12-27-15;/h4-5,9H,3,6-8,10-12H2,1-2H3,(H,22,24);1H
InChIKeyUWLJIJPDUGHZEA-UHFFFAOYSA-N
XLogP3.63
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]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-[[2-(4-propan-2-ylsulfanylphenyl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 16839129
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 44917658
methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22199726
methyl 2-[[2-(4-methoxyphenoxy)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950005
methyl 2-(3,3-diphenylpropanoylamino)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950029
ethyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41107755
methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 7546205
6-acetyl-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 41107822
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
methyl 2-[[2-(2-methylphenoxy)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950125
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950083
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44992377

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 44917665) is methyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is CCCN1CCc2c(sc(NC(=O)Cc3ccc4c(c3)OCO4)c2C(=O)OC)C1.Cl.
What is the InChIKey of methyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The InChIKey is UWLJIJPDUGHZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S.ClH/c1-3-7-23-8-6-14-17(11-23)29-20(19(14)21(25)26-2)22-18(24)10-13-4-5-15-16(9-13)28-12-27-15;/h4-5,9H,3,6-8,10-12H2,1-2H3,(H,22,24);1H.
What are the key properties of methyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
methyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 452.96 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 44917665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).