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

C19H23ClN2O5S2 — CID 44990104

IUPACmethyl 6-ethyl-2-[(3-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCN1CCc2c(sc(NC(=O)c3cccc(S(C)(=O)=O)c3)c2C(=O)OC)C1.Cl
InChIInChI=1S/C19H22N2O5S2.ClH/c1-4-21-9-8-14-15(11-21)27-18(16(14)19(23)26-2)20-17(22)12-6-5-7-13(10-12)28(3,24)25;/h5-7,10H,4,8-9,11H2,1-3H3,(H,20,22);1H
InChIKeyQUULNWJKAPWJQN-UHFFFAOYSA-N
MW458.99 g/mol
LogP2.99
Rot. Bonds5

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

methyl 6-ethyl-2-[(3-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 44990104) has the molecular formula C19H23ClN2O5S2 and a molecular weight of 458.99 g/mol. Its IUPAC name is methyl 6-ethyl-2-[(3-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 6-ethyl-2-[(3-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
PubChem CID44990104
Molecular FormulaC19H23ClN2O5S2
Molecular Weight458.99 g/mol
Exact Mass458.07
IUPAC Namemethyl 6-ethyl-2-[(3-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCN1CCc2c(sc(NC(=O)c3cccc(S(C)(=O)=O)c3)c2C(=O)OC)C1.Cl
InChIInChI=1S/C19H22N2O5S2.ClH/c1-4-21-9-8-14-15(11-21)27-18(16(14)19(23)26-2)20-17(22)12-6-5-7-13(10-12)28(3,24)25;/h5-7,10H,4,8-9,11H2,1-3H3,(H,20,22);1H
InChIKeyQUULNWJKAPWJQN-UHFFFAOYSA-N
XLogP2.99
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-ethyl-2-[(3-methylsulfonylbenzoyl)amino]-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
methyl 6-ethyl-2-[(3-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41028731
methyl 2-[(3-ethylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41028758
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
methyl 6-ethyl-2-[(4-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44987429
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-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44988278
methyl 6-ethyl-2-[(4-propan-2-yloxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973502
methyl 6-ethyl-2-(furan-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3259531

Frequently Asked Questions

What is the IUPAC name of methyl 6-ethyl-2-[(3-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 6-ethyl-2-[(3-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 44990104) is methyl 6-ethyl-2-[(3-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 6-ethyl-2-[(3-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 6-ethyl-2-[(3-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is CCN1CCc2c(sc(NC(=O)c3cccc(S(C)(=O)=O)c3)c2C(=O)OC)C1.Cl.
What is the InChIKey of methyl 6-ethyl-2-[(3-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The InChIKey is QUULNWJKAPWJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2.ClH/c1-4-21-9-8-14-15(11-21)27-18(16(14)19(23)26-2)20-17(22)12-6-5-7-13(10-12)28(3,24)25;/h5-7,10H,4,8-9,11H2,1-3H3,(H,20,22);1H.
What are the key properties of methyl 6-ethyl-2-[(3-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
methyl 6-ethyl-2-[(3-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 458.99 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-ethyl-2-[(3-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 44990104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).