methyl 6-acetyl-2-[3-(benzenesulfonyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C20H22N2O6S2 — CID 41235125

IUPACmethyl 6-acetyl-2-[3-(benzenesulfonyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C20H22N2O6S2/c1-13(23)22-10-8-15-16(12-22)29-19(18(15)20(25)28-2)21-17(24)9-11-30(26,27)14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3,(H,21,24)
InChIKeyWESRACWFVLICIW-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.24
Rot. Bonds6

About methyl 6-acetyl-2-[3-(benzenesulfonyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 6-acetyl-2-[3-(benzenesulfonyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 41235125) has the molecular formula C20H22N2O6S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is methyl 6-acetyl-2-[3-(benzenesulfonyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyl-2-[3-(benzenesulfonyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID41235125
Molecular FormulaC20H22N2O6S2
Molecular Weight450.54 g/mol
Exact Mass450.09
IUPAC Namemethyl 6-acetyl-2-[3-(benzenesulfonyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C20H22N2O6S2/c1-13(23)22-10-8-15-16(12-22)29-19(18(15)20(25)28-2)21-17(24)9-11-30(26,27)14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3,(H,21,24)
InChIKeyWESRACWFVLICIW-UHFFFAOYSA-N
XLogP2.24
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-acetyl-2-[3-(benzenesulfonyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 6-acetyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3419733
methyl 6-acetyl-2-[(2-phenylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 7545973
methyl 6-acetyl-2-[[2-(2-chlorophenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950289
methyl 6-acetyl-2-[(3-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18577040
3-O-ethyl 6-O-methyl 2-[[2-(benzenesulfonyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018064
2-[3-(benzenesulfonyl)propanoylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 7189684
methyl 6-acetyl-2-[(2-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18573706
methyl 6-acetyl-2-[[2-(5-chlorothiophen-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41340539
dimethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41017991
methyl 6-acetyl-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41320619
6-O-ethyl 3-O-methyl 2-[(2-benzylsulfonylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16824338
6-O-ethyl 3-O-methyl 2-(3-phenoxypropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4188708

Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyl-2-[3-(benzenesulfonyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-acetyl-2-[3-(benzenesulfonyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 41235125) is methyl 6-acetyl-2-[3-(benzenesulfonyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-acetyl-2-[3-(benzenesulfonyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-acetyl-2-[3-(benzenesulfonyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CCN(C(C)=O)C2.
What is the InChIKey of methyl 6-acetyl-2-[3-(benzenesulfonyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is WESRACWFVLICIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S2/c1-13(23)22-10-8-15-16(12-22)29-19(18(15)20(25)28-2)21-17(24)9-11-30(26,27)14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3,(H,21,24).
What are the key properties of methyl 6-acetyl-2-[3-(benzenesulfonyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 6-acetyl-2-[3-(benzenesulfonyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyl-2-[3-(benzenesulfonyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 41235125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).