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

C21H28N4O5S2 — CID 25295170

IUPACmethyl 6-(2-ethyl-5-methylpyrazole-3-carbonyl)-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCn1nc(C)cc1C(=O)N1CCc2c(sc(S(=O)(=O)N3CCCCC3)c2C(=O)OC)C1
InChIInChI=1S/C21H28N4O5S2/c1-4-25-16(12-14(2)22-25)19(26)23-11-8-15-17(13-23)31-21(18(15)20(27)30-3)32(28,29)24-9-6-5-7-10-24/h12H,4-11,13H2,1-3H3
InChIKeyHYIXECWNYSWIMF-UHFFFAOYSA-N
MW480.61 g/mol
LogP2.43
Rot. Bonds5

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

methyl 6-(2-ethyl-5-methylpyrazole-3-carbonyl)-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 25295170) has the molecular formula C21H28N4O5S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is methyl 6-(2-ethyl-5-methylpyrazole-3-carbonyl)-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-ethyl-5-methylpyrazole-3-carbonyl)-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID25295170
Molecular FormulaC21H28N4O5S2
Molecular Weight480.61 g/mol
Exact Mass480.15
IUPAC Namemethyl 6-(2-ethyl-5-methylpyrazole-3-carbonyl)-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCn1nc(C)cc1C(=O)N1CCc2c(sc(S(=O)(=O)N3CCCCC3)c2C(=O)OC)C1
InChIInChI=1S/C21H28N4O5S2/c1-4-25-16(12-14(2)22-25)19(26)23-11-8-15-17(13-23)31-21(18(15)20(27)30-3)32(28,29)24-9-6-5-7-10-24/h12H,4-11,13H2,1-3H3
InChIKeyHYIXECWNYSWIMF-UHFFFAOYSA-N
XLogP2.43
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 6-(2-ethyl-5-methylpyrazole-3-carbonyl)-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-ethyl-5-methylpyrazole-3-carbonyl)-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-(2-ethyl-5-methylpyrazole-3-carbonyl)-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 25295170) is methyl 6-(2-ethyl-5-methylpyrazole-3-carbonyl)-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(2-ethyl-5-methylpyrazole-3-carbonyl)-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(2-ethyl-5-methylpyrazole-3-carbonyl)-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCn1nc(C)cc1C(=O)N1CCc2c(sc(S(=O)(=O)N3CCCCC3)c2C(=O)OC)C1.
What is the InChIKey of methyl 6-(2-ethyl-5-methylpyrazole-3-carbonyl)-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is HYIXECWNYSWIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S2/c1-4-25-16(12-14(2)22-25)19(26)23-11-8-15-17(13-23)31-21(18(15)20(27)30-3)32(28,29)24-9-6-5-7-10-24/h12H,4-11,13H2,1-3H3.
What are the key properties of methyl 6-(2-ethyl-5-methylpyrazole-3-carbonyl)-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 6-(2-ethyl-5-methylpyrazole-3-carbonyl)-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-ethyl-5-methylpyrazole-3-carbonyl)-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 25295170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).