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

C20H26N4O5S2 — CID 42539100

IUPACmethyl 6-(3-ethyl-1-methylpyrazole-5-carbonyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCc1cc(C(=O)N2CCc3c(sc(S(=O)(=O)N4CCCC4)c3C(=O)OC)C2)n(C)n1
InChIInChI=1S/C20H26N4O5S2/c1-4-13-11-15(22(2)21-13)18(25)23-10-7-14-16(12-23)30-20(17(14)19(26)29-3)31(27,28)24-8-5-6-9-24/h11H,4-10,12H2,1-3H3
InChIKeyAJWBEWLTIRWUPR-UHFFFAOYSA-N
MW466.59 g/mol
LogP1.81
Rot. Bonds5

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

methyl 6-(3-ethyl-1-methylpyrazole-5-carbonyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 42539100) has the molecular formula C20H26N4O5S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is methyl 6-(3-ethyl-1-methylpyrazole-5-carbonyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-ethyl-1-methylpyrazole-5-carbonyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID42539100
Molecular FormulaC20H26N4O5S2
Molecular Weight466.59 g/mol
Exact Mass466.13
IUPAC Namemethyl 6-(3-ethyl-1-methylpyrazole-5-carbonyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCc1cc(C(=O)N2CCc3c(sc(S(=O)(=O)N4CCCC4)c3C(=O)OC)C2)n(C)n1
InChIInChI=1S/C20H26N4O5S2/c1-4-13-11-15(22(2)21-13)18(25)23-10-7-14-16(12-23)30-20(17(14)19(26)29-3)31(27,28)24-8-5-6-9-24/h11H,4-10,12H2,1-3H3
InChIKeyAJWBEWLTIRWUPR-UHFFFAOYSA-N
XLogP1.81
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 6-(3-ethyl-1-methylpyrazole-5-carbonyl)-2-pyrrolidin-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-(3-ethyl-1-methylpyrazole-5-carbonyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-(3-ethyl-1-methylpyrazole-5-carbonyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 42539100) is methyl 6-(3-ethyl-1-methylpyrazole-5-carbonyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(3-ethyl-1-methylpyrazole-5-carbonyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(3-ethyl-1-methylpyrazole-5-carbonyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCc1cc(C(=O)N2CCc3c(sc(S(=O)(=O)N4CCCC4)c3C(=O)OC)C2)n(C)n1.
What is the InChIKey of methyl 6-(3-ethyl-1-methylpyrazole-5-carbonyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is AJWBEWLTIRWUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S2/c1-4-13-11-15(22(2)21-13)18(25)23-10-7-14-16(12-23)30-20(17(14)19(26)29-3)31(27,28)24-8-5-6-9-24/h11H,4-10,12H2,1-3H3.
What are the key properties of methyl 6-(3-ethyl-1-methylpyrazole-5-carbonyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 6-(3-ethyl-1-methylpyrazole-5-carbonyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 466.59 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-ethyl-1-methylpyrazole-5-carbonyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 42539100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).