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

C20H25ClN2O5S2 — CID 44990116

IUPACmethyl 2-[(3-methylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCCN1CCc2c(sc(NC(=O)c3cccc(S(C)(=O)=O)c3)c2C(=O)OC)C1.Cl
InChIInChI=1S/C20H24N2O5S2.ClH/c1-4-9-22-10-8-15-16(12-22)28-19(17(15)20(24)27-2)21-18(23)13-6-5-7-14(11-13)29(3,25)26;/h5-7,11H,4,8-10,12H2,1-3H3,(H,21,23);1H
InChIKeyUNKGCUMFSIIKLW-UHFFFAOYSA-N
MW473.02 g/mol
LogP3.38
Rot. Bonds6

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

methyl 2-[(3-methylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 44990116) has the molecular formula C20H25ClN2O5S2 and a molecular weight of 473.02 g/mol. Its IUPAC name is methyl 2-[(3-methylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(3-methylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
PubChem CID44990116
Molecular FormulaC20H25ClN2O5S2
Molecular Weight473.02 g/mol
Exact Mass472.09
IUPAC Namemethyl 2-[(3-methylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCCN1CCc2c(sc(NC(=O)c3cccc(S(C)(=O)=O)c3)c2C(=O)OC)C1.Cl
InChIInChI=1S/C20H24N2O5S2.ClH/c1-4-9-22-10-8-15-16(12-22)28-19(17(15)20(24)27-2)21-18(23)13-6-5-7-14(11-13)29(3,25)26;/h5-7,11H,4,8-10,12H2,1-3H3,(H,21,23);1H
InChIKeyUNKGCUMFSIIKLW-UHFFFAOYSA-N
XLogP3.38
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.02
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 6-ethyl-2-[(3-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44990104
methyl 2-[(3-ethylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41028758
methyl 2-[(3-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44988278
methyl 6-ethyl-2-[(3-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41028731
methyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7267113
methyl 2-[(3-methylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7565668
methyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7565673
methyl 6-acetyl-2-[(3-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18577040
6-O-ethyl 3-O-methyl 2-[(3-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41028749
methyl 2-(3,3-diphenylpropanoylamino)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950029
methyl 2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4127110
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950083

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-[(3-methylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 44990116) is methyl 2-[(3-methylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-[(3-methylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-[(3-methylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is CCCN1CCc2c(sc(NC(=O)c3cccc(S(C)(=O)=O)c3)c2C(=O)OC)C1.Cl.
What is the InChIKey of methyl 2-[(3-methylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The InChIKey is UNKGCUMFSIIKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S2.ClH/c1-4-9-22-10-8-15-16(12-22)28-19(17(15)20(24)27-2)21-18(23)13-6-5-7-14(11-13)29(3,25)26;/h5-7,11H,4,8-10,12H2,1-3H3,(H,21,23);1H.
What are the key properties of methyl 2-[(3-methylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
methyl 2-[(3-methylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 473.02 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 44990116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).