ethyl 2-(benzenesulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H20N2O5S2 — CID 15955341

IUPACethyl 2-(benzenesulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C18H20N2O5S2/c1-2-25-17(21)15-13-10-6-7-11-14(13)26-16(15)19-18(22)20-27(23,24)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H2,19,20,22)
InChIKeyFBEMWXLJTCNZNE-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.31
Rot. Bonds5

About ethyl 2-(benzenesulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-(benzenesulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 15955341) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID15955341
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Nameethyl 2-(benzenesulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C18H20N2O5S2/c1-2-25-17(21)15-13-10-6-7-11-14(13)26-16(15)19-18(22)20-27(23,24)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H2,19,20,22)
InChIKeyFBEMWXLJTCNZNE-UHFFFAOYSA-N
XLogP3.31
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(benzenesulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester
CID 988666
2-(2-Thiophen-2-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 653152
Ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 722860
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
Thiophene-3-carboxylic acid, 2-(((ethylamino)thioxomethyl)amino)-4-phenyl-, ethyl ester
CID 2375612
Thiophene-3-carboxylic acid, 2-(((methylamino)thioxomethyl)amino)-4-phenyl-, ethyl ester
CID 3076847
Ethyl 2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 391237
Methyl 6-methyl-2-{[(4-methylphenyl)sulfonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4578120
Ethyl 2-[(1,1-dioxobenzo[d]1,2-thiazol-3-yl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1190217
Ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2108163
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-4-methyl-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester
CID 3076852

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(benzenesulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 15955341) is ethyl 2-(benzenesulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(benzenesulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(benzenesulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccccc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-(benzenesulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FBEMWXLJTCNZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-2-25-17(21)15-13-10-6-7-11-14(13)26-16(15)19-18(22)20-27(23,24)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H2,19,20,22).
What are the key properties of ethyl 2-(benzenesulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-(benzenesulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 15955341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).