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

C23H31ClN2O3S2 — CID 16839129

IUPACmethyl 2-[[2-(4-propan-2-ylsulfanylphenyl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCCN1CCc2c(sc(NC(=O)Cc3ccc(SC(C)C)cc3)c2C(=O)OC)C1.Cl
InChIInChI=1S/C23H30N2O3S2.ClH/c1-5-11-25-12-10-18-19(14-25)30-22(21(18)23(27)28-4)24-20(26)13-16-6-8-17(9-7-16)29-15(2)3;/h6-9,15H,5,10-14H2,1-4H3,(H,24,26);1H
InChIKeyRBOQMEVAMXTFML-UHFFFAOYSA-N
MW483.10 g/mol
LogP5.41
Rot. Bonds8

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

methyl 2-[[2-(4-propan-2-ylsulfanylphenyl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 16839129) has the molecular formula C23H31ClN2O3S2 and a molecular weight of 483.10 g/mol. Its IUPAC name is methyl 2-[[2-(4-propan-2-ylsulfanylphenyl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[2-(4-propan-2-ylsulfanylphenyl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
PubChem CID16839129
Molecular FormulaC23H31ClN2O3S2
Molecular Weight483.10 g/mol
Exact Mass482.15
IUPAC Namemethyl 2-[[2-(4-propan-2-ylsulfanylphenyl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCCN1CCc2c(sc(NC(=O)Cc3ccc(SC(C)C)cc3)c2C(=O)OC)C1.Cl
InChIInChI=1S/C23H30N2O3S2.ClH/c1-5-11-25-12-10-18-19(14-25)30-22(21(18)23(27)28-4)24-20(26)13-16-6-8-17(9-7-16)29-15(2)3;/h6-9,15H,5,10-14H2,1-4H3,(H,24,26);1H
InChIKeyRBOQMEVAMXTFML-UHFFFAOYSA-N
XLogP5.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.10
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(4-propan-2-ylsulfanylphenyl)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-(1,3-benzodioxol-5-yl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44917665
methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 7546205
methyl 2-(3,3-diphenylpropanoylamino)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950029
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-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44988278
methyl 6-benzyl-2-[[2-(4-ethoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 30715418
methyl 2-[[2-(2-methylphenoxy)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950125
methyl 6-ethyl-2-[(4-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44987429
methyl 2-[(3-methylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44990116
ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 8718623
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950083
ethyl 2-[(4-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41044416

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-propan-2-ylsulfanylphenyl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of 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) is methyl 2-[[2-(4-propan-2-ylsulfanylphenyl)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-(4-propan-2-ylsulfanylphenyl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-[[2-(4-propan-2-ylsulfanylphenyl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is CCCN1CCc2c(sc(NC(=O)Cc3ccc(SC(C)C)cc3)c2C(=O)OC)C1.Cl.
What is the InChIKey of methyl 2-[[2-(4-propan-2-ylsulfanylphenyl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The InChIKey is RBOQMEVAMXTFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S2.ClH/c1-5-11-25-12-10-18-19(14-25)30-22(21(18)23(27)28-4)24-20(26)13-16-6-8-17(9-7-16)29-15(2)3;/h6-9,15H,5,10-14H2,1-4H3,(H,24,26);1H.
What are the key properties of methyl 2-[[2-(4-propan-2-ylsulfanylphenyl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
methyl 2-[[2-(4-propan-2-ylsulfanylphenyl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 483.10 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-propan-2-ylsulfanylphenyl)acetyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 16839129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).