methyl 2-(azocan-1-ylsulfonyl)-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C21H28N4O5S2 — CID 25326041

IUPACmethyl 2-(azocan-1-ylsulfonyl)-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)N2CCCCCCC2)sc2c1CCN(C(=O)c1ccnn1C)C2
InChIInChI=1S/C21H28N4O5S2/c1-23-16(8-10-22-23)19(26)24-13-9-15-17(14-24)31-21(18(15)20(27)30-2)32(28,29)25-11-6-4-3-5-7-12-25/h8,10H,3-7,9,11-14H2,1-2H3
InChIKeyHYPNYIJPPDJWHY-UHFFFAOYSA-N
MW480.61 g/mol
LogP2.42
Rot. Bonds4

About methyl 2-(azocan-1-ylsulfonyl)-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-(azocan-1-ylsulfonyl)-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 25326041) has the molecular formula C21H28N4O5S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is methyl 2-(azocan-1-ylsulfonyl)-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(azocan-1-ylsulfonyl)-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID25326041
Molecular FormulaC21H28N4O5S2
Molecular Weight480.61 g/mol
Exact Mass480.15
IUPAC Namemethyl 2-(azocan-1-ylsulfonyl)-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)N2CCCCCCC2)sc2c1CCN(C(=O)c1ccnn1C)C2
InChIInChI=1S/C21H28N4O5S2/c1-23-16(8-10-22-23)19(26)24-13-9-15-17(14-24)31-21(18(15)20(27)30-2)32(28,29)25-11-6-4-3-5-7-12-25/h8,10H,3-7,9,11-14H2,1-2H3
InChIKeyHYPNYIJPPDJWHY-UHFFFAOYSA-N
XLogP2.42
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(azocan-1-ylsulfonyl)-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(azocan-1-ylsulfonyl)-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 25326041) is methyl 2-(azocan-1-ylsulfonyl)-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(azocan-1-ylsulfonyl)-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(azocan-1-ylsulfonyl)-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)N2CCCCCCC2)sc2c1CCN(C(=O)c1ccnn1C)C2.
What is the InChIKey of methyl 2-(azocan-1-ylsulfonyl)-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is HYPNYIJPPDJWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S2/c1-23-16(8-10-22-23)19(26)24-13-9-15-17(14-24)31-21(18(15)20(27)30-2)32(28,29)25-11-6-4-3-5-7-12-25/h8,10H,3-7,9,11-14H2,1-2H3.
What are the key properties of methyl 2-(azocan-1-ylsulfonyl)-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-(azocan-1-ylsulfonyl)-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(azocan-1-ylsulfonyl)-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 25326041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).