ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C16H15N3O4S3 — CID 177262103

IUPACethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)c2cccc3nsnc23)sc2c1CCC2
InChIInChI=1S/C16H15N3O4S3/c1-2-23-16(20)13-9-5-3-7-11(9)24-15(13)19-26(21,22)12-8-4-6-10-14(12)18-25-17-10/h4,6,8,19H,2-3,5,7H2,1H3
InChIKeyJNBDXDPVDIAZIA-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.22
Rot. Bonds5

About ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 177262103) has the molecular formula C16H15N3O4S3 and a molecular weight of 409.51 g/mol. Its IUPAC name is ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID177262103
Molecular FormulaC16H15N3O4S3
Molecular Weight409.51 g/mol
Exact Mass409.02
IUPAC Nameethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)c2cccc3nsnc23)sc2c1CCC2
InChIInChI=1S/C16H15N3O4S3/c1-2-23-16(20)13-9-5-3-7-11(9)24-15(13)19-26(21,22)12-8-4-6-10-14(12)18-25-17-10/h4,6,8,19H,2-3,5,7H2,1H3
InChIKeyJNBDXDPVDIAZIA-UHFFFAOYSA-N
XLogP3.22
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

diethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate
CID 22773021
ethyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 66486008
ethyl 2-[[3-(benzenesulfonamido)quinoxalin-2-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2319167
ethyl 2-[[3-[(2,5-dichlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4249169
ethyl 2-[(3-methylphenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 110827400
ethyl 2-[[3-(thiophen-2-ylsulfonylamino)quinoxalin-2-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2311551
ethyl 2-hydrazinyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 82056534
ethyl 2-(benzotriazol-1-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19166757
ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7267100
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
methyl 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 100690624

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 177262103) is ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NS(=O)(=O)c2cccc3nsnc23)sc2c1CCC2.
What is the InChIKey of ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is JNBDXDPVDIAZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S3/c1-2-23-16(20)13-9-5-3-7-11(9)24-15(13)19-26(21,22)12-8-4-6-10-14(12)18-25-17-10/h4,6,8,19H,2-3,5,7H2,1H3.
What are the key properties of ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 177262103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).