methyl 2-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H26N2O5S2 — CID 132664603

IUPACmethyl 2-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCS(=O)(=O)N1CCCC(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C1
InChIInChI=1S/C18H26N2O5S2/c1-3-27(23,24)20-10-6-7-12(11-20)16(21)19-17-15(18(22)25-2)13-8-4-5-9-14(13)26-17/h12H,3-11H2,1-2H3,(H,19,21)
InChIKeyKTAMXUFSQGRIRR-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.41
Rot. Bonds5

About methyl 2-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 132664603) has the molecular formula C18H26N2O5S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is methyl 2-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID132664603
Molecular FormulaC18H26N2O5S2
Molecular Weight414.55 g/mol
Exact Mass414.13
IUPAC Namemethyl 2-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCS(=O)(=O)N1CCCC(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C1
InChIInChI=1S/C18H26N2O5S2/c1-3-27(23,24)20-10-6-7-12(11-20)16(21)19-17-15(18(22)25-2)13-8-4-5-9-14(13)26-17/h12H,3-11H2,1-2H3,(H,19,21)
InChIKeyKTAMXUFSQGRIRR-UHFFFAOYSA-N
XLogP2.41
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16861647
ethyl 2-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 94012126
methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16861652
propyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3294359
ethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 132653020
methyl 2-[[1-[(4-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43924334
1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122087759
6-O-ethyl 3-O-methyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16861698
methyl 2-[(3-methylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4514175
methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43924333
methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16861649
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829167

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 132664603) is methyl 2-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCS(=O)(=O)N1CCCC(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C1.
What is the InChIKey of methyl 2-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KTAMXUFSQGRIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S2/c1-3-27(23,24)20-10-6-7-12(11-20)16(21)19-17-15(18(22)25-2)13-8-4-5-9-14(13)26-17/h12H,3-11H2,1-2H3,(H,19,21).
What are the key properties of methyl 2-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 414.55 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 132664603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).