methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-2-carboxylate

C20H20N2O5S3 — CID 16803630

IUPACmethyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C20H20N2O5S3/c1-27-20(24)18-17(14-5-2-3-6-15(14)29-18)21-19(23)13-8-10-22(11-9-13)30(25,26)16-7-4-12-28-16/h2-7,12-13H,8-11H2,1H3,(H,21,23)
InChIKeyRJCCMNUYKOZRAL-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.79
Rot. Bonds5

About methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-2-carboxylate

methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 16803630) has the molecular formula C20H20N2O5S3 and a molecular weight of 464.59 g/mol. Its IUPAC name is methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID16803630
Molecular FormulaC20H20N2O5S3
Molecular Weight464.59 g/mol
Exact Mass464.05
IUPAC Namemethyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C20H20N2O5S3/c1-27-20(24)18-17(14-5-2-3-6-15(14)29-18)21-19(23)13-8-10-22(11-9-13)30(25,26)16-7-4-12-28-16/h2-7,12-13H,8-11H2,1H3,(H,21,23)
InChIKeyRJCCMNUYKOZRAL-UHFFFAOYSA-N
XLogP3.79
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-2-carboxylate (CID 16803630) is methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is RJCCMNUYKOZRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S3/c1-27-20(24)18-17(14-5-2-3-6-15(14)29-18)21-19(23)13-8-10-22(11-9-13)30(25,26)16-7-4-12-28-16/h2-7,12-13H,8-11H2,1H3,(H,21,23).
What are the key properties of methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-2-carboxylate?
methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 464.59 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16803630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).