methyl 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C17H16ClNO5S2 — CID 7543956

IUPACmethyl 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCC2
InChIInChI=1S/C17H16ClNO5S2/c1-24-17(21)15-12-3-2-4-13(12)25-16(15)19-14(20)9-26(22,23)11-7-5-10(18)6-8-11/h5-8H,2-4,9H2,1H3,(H,19,20)
InChIKeyJJJAHMIAQCGLLA-UHFFFAOYSA-N
MW413.90 g/mol
LogP3.09
Rot. Bonds5

About methyl 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 7543956) has the molecular formula C17H16ClNO5S2 and a molecular weight of 413.90 g/mol. Its IUPAC name is methyl 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID7543956
Molecular FormulaC17H16ClNO5S2
Molecular Weight413.90 g/mol
Exact Mass413.02
IUPAC Namemethyl 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCC2
InChIInChI=1S/C17H16ClNO5S2/c1-24-17(21)15-12-3-2-4-13(12)25-16(15)19-14(20)9-26(22,23)11-7-5-10(18)6-8-11/h5-8H,2-4,9H2,1H3,(H,19,20)
InChIKeyJJJAHMIAQCGLLA-UHFFFAOYSA-N
XLogP3.09
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2222334
methyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3566322
methyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41139603
2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 18586174
methyl 2-[(2-pyridin-2-ylsulfonylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 166357764
methyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 16924084
methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16861652
methyl 2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 100508121
2-[3-(4-chlorophenyl)sulfonylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2078242
methyl 2-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 110825242
ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 41323826
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 7543956) is methyl 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is JJJAHMIAQCGLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5S2/c1-24-17(21)15-12-3-2-4-13(12)25-16(15)19-14(20)9-26(22,23)11-7-5-10(18)6-8-11/h5-8H,2-4,9H2,1H3,(H,19,20).
What are the key properties of methyl 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 413.90 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 7543956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).