ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C18H19NO5S2 — CID 7267100

IUPACethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(S(C)(=O)=O)c2)sc2c1CCC2
InChIInChI=1S/C18H19NO5S2/c1-3-24-18(21)15-13-8-5-9-14(13)25-17(15)19-16(20)11-6-4-7-12(10-11)26(2,22)23/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,19,20)
InChIKeyQMAURHXAOZUMGP-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.07
Rot. Bonds5

About ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 7267100) has the molecular formula C18H19NO5S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID7267100
Molecular FormulaC18H19NO5S2
Molecular Weight393.49 g/mol
Exact Mass393.07
IUPAC Nameethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(S(C)(=O)=O)c2)sc2c1CCC2
InChIInChI=1S/C18H19NO5S2/c1-3-24-18(21)15-13-8-5-9-14(13)25-17(15)19-16(20)11-6-4-7-12(10-11)26(2,22)23/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,19,20)
InChIKeyQMAURHXAOZUMGP-UHFFFAOYSA-N
XLogP3.07
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7267113
methyl 2-[(3-methylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7565668
methyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7565673
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
methyl 2-[(3-ethylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579073
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2384138
ethyl 2-[(3-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2352160
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
ethyl 2-[[2-(4-methylsulfonylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2670520
ethyl 2-[[3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-2,4,6-trimethylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4307959
ethyl 2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1115914
ethyl 2-(naphthalene-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1049875

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 7267100) is ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc(S(C)(=O)=O)c2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is QMAURHXAOZUMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S2/c1-3-24-18(21)15-13-8-5-9-14(13)25-17(15)19-16(20)11-6-4-7-12(10-11)26(2,22)23/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,19,20).
What are the key properties of ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 393.49 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 7267100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).