ethyl 2-[(4-bromophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H20BrNO4S2 — CID 3903676

IUPACethyl 2-[(4-bromophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CCC(C)C2
InChIInChI=1S/C18H20BrNO4S2/c1-3-24-18(21)16-14-9-4-11(2)10-15(14)25-17(16)20-26(22,23)13-7-5-12(19)6-8-13/h5-8,11,20H,3-4,9-10H2,1-2H3
InChIKeyKOGBFNMPFOLZRS-UHFFFAOYSA-N
MW458.40 g/mol
LogP4.61
Rot. Bonds5

About ethyl 2-[(4-bromophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(4-bromophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3903676) has the molecular formula C18H20BrNO4S2 and a molecular weight of 458.40 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-bromophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3903676
Molecular FormulaC18H20BrNO4S2
Molecular Weight458.40 g/mol
Exact Mass457.00
IUPAC Nameethyl 2-[(4-bromophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CCC(C)C2
InChIInChI=1S/C18H20BrNO4S2/c1-3-24-18(21)16-14-9-4-11(2)10-15(14)25-17(16)20-26(22,23)13-7-5-12(19)6-8-13/h5-8,11,20H,3-4,9-10H2,1-2H3
InChIKeyKOGBFNMPFOLZRS-UHFFFAOYSA-N
XLogP4.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(4-bromophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-bromophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3903676) is ethyl 2-[(4-bromophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-bromophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-bromophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-[(4-bromophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KOGBFNMPFOLZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4S2/c1-3-24-18(21)16-14-9-4-11(2)10-15(14)25-17(16)20-26(22,23)13-7-5-12(19)6-8-13/h5-8,11,20H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 2-[(4-bromophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(4-bromophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 458.40 g/mol, XLogP of 4.61, 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]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3903676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).