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

C22H30N4O5S2 — CID 42164829

IUPACmethyl 6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)N2CCCCC2)sc2c1CCN(C(=O)c1cc(CC(C)C)[nH]n1)C2
InChIInChI=1S/C22H30N4O5S2/c1-14(2)11-15-12-17(24-23-15)20(27)25-10-7-16-18(13-25)32-22(19(16)21(28)31-3)33(29,30)26-8-5-4-6-9-26/h12,14H,4-11,13H2,1-3H3,(H,23,24)
InChIKeyXBEOGVHQECTXAE-UHFFFAOYSA-N
MW494.64 g/mol
LogP2.83
Rot. Bonds6

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

methyl 6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 42164829) has the molecular formula C22H30N4O5S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is methyl 6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID42164829
Molecular FormulaC22H30N4O5S2
Molecular Weight494.64 g/mol
Exact Mass494.17
IUPAC Namemethyl 6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)N2CCCCC2)sc2c1CCN(C(=O)c1cc(CC(C)C)[nH]n1)C2
InChIInChI=1S/C22H30N4O5S2/c1-14(2)11-15-12-17(24-23-15)20(27)25-10-7-16-18(13-25)32-22(19(16)21(28)31-3)33(29,30)26-8-5-4-6-9-26/h12,14H,4-11,13H2,1-3H3,(H,23,24)
InChIKeyXBEOGVHQECTXAE-UHFFFAOYSA-N
XLogP2.83
TPSA112.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 42164829) is methyl 6-[5-(2-methylpropyl)-1H-pyrazole-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-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)N2CCCCC2)sc2c1CCN(C(=O)c1cc(CC(C)C)[nH]n1)C2.
What is the InChIKey of methyl 6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is XBEOGVHQECTXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S2/c1-14(2)11-15-12-17(24-23-15)20(27)25-10-7-16-18(13-25)32-22(19(16)21(28)31-3)33(29,30)26-8-5-4-6-9-26/h12,14H,4-11,13H2,1-3H3,(H,23,24).
What are the key properties of methyl 6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 494.64 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-2-piperidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 42164829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).