ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1-benzothiophene-5-carboxylate

C24H23BrN2O3S3 — CID 118051972

IUPACethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1-benzothiophene-5-carboxylate
SMILESCCCCS(=O)c1sc2cc(-c3nccs3)c(C(=O)OCC)c(-c3ccc(Br)cc3)c2c1N
InChIInChI=1S/C24H23BrN2O3S3/c1-3-5-12-33(29)24-21(26)20-17(32-24)13-16(22-27-10-11-31-22)19(23(28)30-4-2)18(20)14-6-8-15(25)9-7-14/h6-11,13H,3-5,12,26H2,1-2H3
InChIKeyRYVOQROUIJSQBY-UHFFFAOYSA-N
MW563.56 g/mol
LogP7.12
Rot. Bonds8

About ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1-benzothiophene-5-carboxylate

ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1-benzothiophene-5-carboxylate (PubChem CID 118051972) has the molecular formula C24H23BrN2O3S3 and a molecular weight of 563.56 g/mol. Its IUPAC name is ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1-benzothiophene-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1-benzothiophene-5-carboxylate
PubChem CID118051972
Molecular FormulaC24H23BrN2O3S3
Molecular Weight563.56 g/mol
Exact Mass562.01
IUPAC Nameethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1-benzothiophene-5-carboxylate
SMILESCCCCS(=O)c1sc2cc(-c3nccs3)c(C(=O)OCC)c(-c3ccc(Br)cc3)c2c1N
InChIInChI=1S/C24H23BrN2O3S3/c1-3-5-12-33(29)24-21(26)20-17(32-24)13-16(22-27-10-11-31-22)19(23(28)30-4-2)18(20)14-6-8-15(25)9-7-14/h6-11,13H,3-5,12,26H2,1-2H3
InChIKeyRYVOQROUIJSQBY-UHFFFAOYSA-N
XLogP7.12
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.56
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1-benzothiophene-5-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 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1-benzothiophene-5-carboxylate?
The IUPAC name of ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1-benzothiophene-5-carboxylate (CID 118051972) is ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1-benzothiophene-5-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1-benzothiophene-5-carboxylate?
The canonical SMILES for ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1-benzothiophene-5-carboxylate is CCCCS(=O)c1sc2cc(-c3nccs3)c(C(=O)OCC)c(-c3ccc(Br)cc3)c2c1N.
What is the InChIKey of ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1-benzothiophene-5-carboxylate?
The InChIKey is RYVOQROUIJSQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O3S3/c1-3-5-12-33(29)24-21(26)20-17(32-24)13-16(22-27-10-11-31-22)19(23(28)30-4-2)18(20)14-6-8-15(25)9-7-14/h6-11,13H,3-5,12,26H2,1-2H3.
What are the key properties of ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1-benzothiophene-5-carboxylate?
ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1-benzothiophene-5-carboxylate has a molecular weight of 563.56 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1-benzothiophene-5-carboxylate is sourced from PubChem (CID 118051972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).