1-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-5-yl]ethanone

C22H20BrN3O2S3 — CID 129266600

IUPAC1-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-5-yl]ethanone
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)c(C(C)=O)c(-c3ccc(Br)cc3)c2c1N
InChIInChI=1S/C22H20BrN3O2S3/c1-3-4-11-31(28)22-18(24)17-16(13-5-7-14(23)8-6-13)15(12(2)27)19(26-20(17)30-22)21-25-9-10-29-21/h5-10H,3-4,11,24H2,1-2H3
InChIKeyZTWIFZZINMOADN-UHFFFAOYSA-N
MW534.53 g/mol
LogP6.54
Rot. Bonds7

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

1-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-5-yl]ethanone (PubChem CID 129266600) has the molecular formula C22H20BrN3O2S3 and a molecular weight of 534.53 g/mol. Its IUPAC name is 1-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-5-yl]ethanone
PubChem CID129266600
Molecular FormulaC22H20BrN3O2S3
Molecular Weight534.53 g/mol
Exact Mass532.99
IUPAC Name1-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-5-yl]ethanone
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)c(C(C)=O)c(-c3ccc(Br)cc3)c2c1N
InChIInChI=1S/C22H20BrN3O2S3/c1-3-4-11-31(28)22-18(24)17-16(13-5-7-14(23)8-6-13)15(12(2)27)19(26-20(17)30-22)21-25-9-10-29-21/h5-10H,3-4,11,24H2,1-2H3
InChIKeyZTWIFZZINMOADN-UHFFFAOYSA-N
XLogP6.54
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.53
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-5-yl]ethanone (CID 129266600) is 1-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-5-yl]ethanone is CCCCS(=O)c1sc2nc(-c3nccs3)c(C(C)=O)c(-c3ccc(Br)cc3)c2c1N.
What is the InChIKey of 1-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-5-yl]ethanone?
The InChIKey is ZTWIFZZINMOADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O2S3/c1-3-4-11-31(28)22-18(24)17-16(13-5-7-14(23)8-6-13)15(12(2)27)19(26-20(17)30-22)21-25-9-10-29-21/h5-10H,3-4,11,24H2,1-2H3.
What are the key properties of 1-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-5-yl]ethanone?
1-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-5-yl]ethanone has a molecular weight of 534.53 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 129266600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).