ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate

C23H22BrN3O3S3 — CID 118051971

IUPACethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)c(C(=O)OCC)c(-c3ccc(Br)cc3)c2c1N
InChIInChI=1S/C23H22BrN3O3S3/c1-3-5-12-33(29)23-18(25)16-15(13-6-8-14(24)9-7-13)17(22(28)30-4-2)19(27-20(16)32-23)21-26-10-11-31-21/h6-11H,3-5,12,25H2,1-2H3
InChIKeyLHYUEFOIZSAWQA-UHFFFAOYSA-N
MW564.55 g/mol
LogP6.52
Rot. Bonds8

About ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate

ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate (PubChem CID 118051971) has the molecular formula C23H22BrN3O3S3 and a molecular weight of 564.55 g/mol. Its IUPAC name is ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate
PubChem CID118051971
Molecular FormulaC23H22BrN3O3S3
Molecular Weight564.55 g/mol
Exact Mass563.00
IUPAC Nameethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)c(C(=O)OCC)c(-c3ccc(Br)cc3)c2c1N
InChIInChI=1S/C23H22BrN3O3S3/c1-3-5-12-33(29)23-18(25)16-15(13-6-8-14(24)9-7-13)17(22(28)30-4-2)19(27-20(16)32-23)21-26-10-11-31-21/h6-11H,3-5,12,25H2,1-2H3
InChIKeyLHYUEFOIZSAWQA-UHFFFAOYSA-N
XLogP6.52
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate (CID 118051971) is ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate is CCCCS(=O)c1sc2nc(-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)thieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is LHYUEFOIZSAWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O3S3/c1-3-5-12-33(29)23-18(25)16-15(13-6-8-14(24)9-7-13)17(22(28)30-4-2)19(27-20(16)32-23)21-26-10-11-31-21/h6-11H,3-5,12,25H2,1-2H3.
What are the key properties of ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate?
ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 564.55 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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)thieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 118051971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).