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

C20H20N2O5S3 — CID 16831280

IUPACmethyl 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2ccccc12
InChIInChI=1S/C20H20N2O5S3/c1-27-20(24)17-14-5-2-3-6-15(14)29-19(17)21-18(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)
InChIKeyFNSIMLNJLUZWDN-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.79
Rot. Bonds5

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

methyl 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-3-carboxylate (PubChem CID 16831280) has the molecular formula C20H20N2O5S3 and a molecular weight of 464.59 g/mol. Its IUPAC name is methyl 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-3-carboxylate
PubChem CID16831280
Molecular FormulaC20H20N2O5S3
Molecular Weight464.59 g/mol
Exact Mass464.05
IUPAC Namemethyl 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2ccccc12
InChIInChI=1S/C20H20N2O5S3/c1-27-20(24)17-14-5-2-3-6-15(14)29-19(17)21-18(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)
InChIKeyFNSIMLNJLUZWDN-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

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

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Related Compounds

methyl 6-acetyl-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 16830540
methyl 4-cyano-3-methyl-5-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-2-carboxylate
CID 44918934
ethyl 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate
CID 41100010
1-thiophen-2-ylsulfonyl-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide
CID 9095289
N-(3,5-dimethoxyphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 7960898
methyl N-[2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 41100044
N-tert-butyl-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 7914403
N-(4-iodophenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 2388200
N-(4-bromophenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810583
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16830561
N-(2-piperidin-1-ylsulfonylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 55920459
N-(3-ethylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810884

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-3-carboxylate (CID 16831280) is methyl 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2ccccc12.
What is the InChIKey of methyl 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-3-carboxylate?
The InChIKey is FNSIMLNJLUZWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S3/c1-27-20(24)17-14-5-2-3-6-15(14)29-19(17)21-18(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 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-3-carboxylate?
methyl 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-3-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 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 16831280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).