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

C23H30N2O4S2 — CID 45489297

IUPACmethyl 6-(3-phenylbutyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)N2CCCC2)sc2c1CCN(CCC(C)c1ccccc1)C2
InChIInChI=1S/C23H30N2O4S2/c1-17(18-8-4-3-5-9-18)10-14-24-15-11-19-20(16-24)30-23(21(19)22(26)29-2)31(27,28)25-12-6-7-13-25/h3-5,8-9,17H,6-7,10-16H2,1-2H3
InChIKeyLAJMWCASRKUMKA-UHFFFAOYSA-N
MW462.64 g/mol
LogP3.87
Rot. Bonds7

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

methyl 6-(3-phenylbutyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 45489297) has the molecular formula C23H30N2O4S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is methyl 6-(3-phenylbutyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-phenylbutyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID45489297
Molecular FormulaC23H30N2O4S2
Molecular Weight462.64 g/mol
Exact Mass462.16
IUPAC Namemethyl 6-(3-phenylbutyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)N2CCCC2)sc2c1CCN(CCC(C)c1ccccc1)C2
InChIInChI=1S/C23H30N2O4S2/c1-17(18-8-4-3-5-9-18)10-14-24-15-11-19-20(16-24)30-23(21(19)22(26)29-2)31(27,28)25-12-6-7-13-25/h3-5,8-9,17H,6-7,10-16H2,1-2H3
InChIKeyLAJMWCASRKUMKA-UHFFFAOYSA-N
XLogP3.87
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-(3-phenylbutyl)-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-phenylbutyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-(3-phenylbutyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 45489297) is methyl 6-(3-phenylbutyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(3-phenylbutyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(3-phenylbutyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)N2CCCC2)sc2c1CCN(CCC(C)c1ccccc1)C2.
What is the InChIKey of methyl 6-(3-phenylbutyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is LAJMWCASRKUMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S2/c1-17(18-8-4-3-5-9-18)10-14-24-15-11-19-20(16-24)30-23(21(19)22(26)29-2)31(27,28)25-12-6-7-13-25/h3-5,8-9,17H,6-7,10-16H2,1-2H3.
What are the key properties of methyl 6-(3-phenylbutyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 6-(3-phenylbutyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 462.64 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-phenylbutyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 45489297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).