methyl 3-(methylcarbamoyl)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C21H25N3O6S2 — CID 18580103

IUPACmethyl 3-(methylcarbamoyl)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCNC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)sc2c1CCN(C(=O)OC)C2
InChIInChI=1S/C21H25N3O6S2/c1-13-4-6-14(7-5-13)32(28,29)11-9-17(25)23-20-18(19(26)22-2)15-8-10-24(21(27)30-3)12-16(15)31-20/h4-7H,8-12H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyOCGRSVMGJDCIBM-UHFFFAOYSA-N
MW479.58 g/mol
LogP2.34
Rot. Bonds6

About methyl 3-(methylcarbamoyl)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

methyl 3-(methylcarbamoyl)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 18580103) has the molecular formula C21H25N3O6S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is methyl 3-(methylcarbamoyl)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(methylcarbamoyl)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID18580103
Molecular FormulaC21H25N3O6S2
Molecular Weight479.58 g/mol
Exact Mass479.12
IUPAC Namemethyl 3-(methylcarbamoyl)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCNC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)sc2c1CCN(C(=O)OC)C2
InChIInChI=1S/C21H25N3O6S2/c1-13-4-6-14(7-5-13)32(28,29)11-9-17(25)23-20-18(19(26)22-2)15-8-10-24(21(27)30-3)12-16(15)31-20/h4-7H,8-12H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyOCGRSVMGJDCIBM-UHFFFAOYSA-N
XLogP2.34
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(methylcarbamoyl)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of methyl 3-(methylcarbamoyl)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 18580103) is methyl 3-(methylcarbamoyl)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-(methylcarbamoyl)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-(methylcarbamoyl)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CNC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)sc2c1CCN(C(=O)OC)C2.
What is the InChIKey of methyl 3-(methylcarbamoyl)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is OCGRSVMGJDCIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S2/c1-13-4-6-14(7-5-13)32(28,29)11-9-17(25)23-20-18(19(26)22-2)15-8-10-24(21(27)30-3)12-16(15)31-20/h4-7H,8-12H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of methyl 3-(methylcarbamoyl)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
methyl 3-(methylcarbamoyl)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methylcarbamoyl)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 18580103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).