methyl 2-(4-methylpiperazin-1-yl)sulfonyl-6-(3-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C23H31N3O4S2 — CID 45488220

IUPACmethyl 2-(4-methylpiperazin-1-yl)sulfonyl-6-(3-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)N2CCN(C)CC2)sc2c1CCN(CCCc1ccccc1)C2
InChIInChI=1S/C23H31N3O4S2/c1-24-13-15-26(16-14-24)32(28,29)23-21(22(27)30-2)19-10-12-25(17-20(19)31-23)11-6-9-18-7-4-3-5-8-18/h3-5,7-8H,6,9-17H2,1-2H3
InChIKeyURBKJATYFVVDOV-UHFFFAOYSA-N
MW477.65 g/mol
LogP2.46
Rot. Bonds7

About methyl 2-(4-methylpiperazin-1-yl)sulfonyl-6-(3-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-(4-methylpiperazin-1-yl)sulfonyl-6-(3-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 45488220) has the molecular formula C23H31N3O4S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is methyl 2-(4-methylpiperazin-1-yl)sulfonyl-6-(3-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methylpiperazin-1-yl)sulfonyl-6-(3-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID45488220
Molecular FormulaC23H31N3O4S2
Molecular Weight477.65 g/mol
Exact Mass477.18
IUPAC Namemethyl 2-(4-methylpiperazin-1-yl)sulfonyl-6-(3-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)N2CCN(C)CC2)sc2c1CCN(CCCc1ccccc1)C2
InChIInChI=1S/C23H31N3O4S2/c1-24-13-15-26(16-14-24)32(28,29)23-21(22(27)30-2)19-10-12-25(17-20(19)31-23)11-6-9-18-7-4-3-5-8-18/h3-5,7-8H,6,9-17H2,1-2H3
InChIKeyURBKJATYFVVDOV-UHFFFAOYSA-N
XLogP2.46
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-(4-methylpiperazin-1-yl)sulfonyl-6-(3-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylpiperazin-1-yl)sulfonyl-6-(3-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(4-methylpiperazin-1-yl)sulfonyl-6-(3-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 45488220) is methyl 2-(4-methylpiperazin-1-yl)sulfonyl-6-(3-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(4-methylpiperazin-1-yl)sulfonyl-6-(3-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(4-methylpiperazin-1-yl)sulfonyl-6-(3-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)N2CCN(C)CC2)sc2c1CCN(CCCc1ccccc1)C2.
What is the InChIKey of methyl 2-(4-methylpiperazin-1-yl)sulfonyl-6-(3-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is URBKJATYFVVDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S2/c1-24-13-15-26(16-14-24)32(28,29)23-21(22(27)30-2)19-10-12-25(17-20(19)31-23)11-6-9-18-7-4-3-5-8-18/h3-5,7-8H,6,9-17H2,1-2H3.
What are the key properties of methyl 2-(4-methylpiperazin-1-yl)sulfonyl-6-(3-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-(4-methylpiperazin-1-yl)sulfonyl-6-(3-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 477.65 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylpiperazin-1-yl)sulfonyl-6-(3-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 45488220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).