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

C16H16BrNO4S2 — CID 1012208

IUPACethyl 2-[(4-bromophenyl)sulfonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CCC2
InChIInChI=1S/C16H16BrNO4S2/c1-2-22-16(19)14-12-4-3-5-13(12)23-15(14)18-24(20,21)11-8-6-10(17)7-9-11/h6-9,18H,2-5H2,1H3
InChIKeyXPRSOEYQVBCIIE-UHFFFAOYSA-N
MW430.35 g/mol
LogP3.98
Rot. Bonds5

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

ethyl 2-[(4-bromophenyl)sulfonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 1012208) has the molecular formula C16H16BrNO4S2 and a molecular weight of 430.35 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)sulfonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-bromophenyl)sulfonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID1012208
Molecular FormulaC16H16BrNO4S2
Molecular Weight430.35 g/mol
Exact Mass428.97
IUPAC Nameethyl 2-[(4-bromophenyl)sulfonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CCC2
InChIInChI=1S/C16H16BrNO4S2/c1-2-22-16(19)14-12-4-3-5-13(12)23-15(14)18-24(20,21)11-8-6-10(17)7-9-11/h6-9,18H,2-5H2,1H3
InChIKeyXPRSOEYQVBCIIE-UHFFFAOYSA-N
XLogP3.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromophenyl)sulfonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-bromophenyl)sulfonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 1012208) is ethyl 2-[(4-bromophenyl)sulfonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-bromophenyl)sulfonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-bromophenyl)sulfonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[(4-bromophenyl)sulfonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is XPRSOEYQVBCIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S2/c1-2-22-16(19)14-12-4-3-5-13(12)23-15(14)18-24(20,21)11-8-6-10(17)7-9-11/h6-9,18H,2-5H2,1H3.
What are the key properties of ethyl 2-[(4-bromophenyl)sulfonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[(4-bromophenyl)sulfonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 430.35 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromophenyl)sulfonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1012208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).