[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-ethylcarbamate

C24H26N4O3S3 — CID 122624357

IUPAC[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-ethylcarbamate
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COC(=O)NCC)cc3)c2c1N
InChIInChI=1S/C24H26N4O3S3/c1-3-5-12-34(30)23-20(25)19-17(13-18(28-22(19)33-23)21-27-10-11-32-21)16-8-6-15(7-9-16)14-31-24(29)26-4-2/h6-11,13H,3-5,12,14,25H2,1-2H3,(H,26,29)
InChIKeyZCPRCYSVIYGEKE-UHFFFAOYSA-N
MW514.70 g/mol
LogP5.82
Rot. Bonds9

About [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-ethylcarbamate

[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-ethylcarbamate (PubChem CID 122624357) has the molecular formula C24H26N4O3S3 and a molecular weight of 514.70 g/mol. Its IUPAC name is [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-ethylcarbamate.

Molecular Properties

Compound Name[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-ethylcarbamate
PubChem CID122624357
Molecular FormulaC24H26N4O3S3
Molecular Weight514.70 g/mol
Exact Mass514.12
IUPAC Name[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-ethylcarbamate
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COC(=O)NCC)cc3)c2c1N
InChIInChI=1S/C24H26N4O3S3/c1-3-5-12-34(30)23-20(25)19-17(13-18(28-22(19)33-23)21-27-10-11-32-21)16-8-6-15(7-9-16)14-31-24(29)26-4-2/h6-11,13H,3-5,12,14,25H2,1-2H3,(H,26,29)
InChIKeyZCPRCYSVIYGEKE-UHFFFAOYSA-N
XLogP5.82
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-ethylcarbamate?
The IUPAC name of [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-ethylcarbamate (CID 122624357) is [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-ethylcarbamate.
What is the SMILES notation for [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-ethylcarbamate?
The canonical SMILES for [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-ethylcarbamate is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COC(=O)NCC)cc3)c2c1N.
What is the InChIKey of [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-ethylcarbamate?
The InChIKey is ZCPRCYSVIYGEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S3/c1-3-5-12-34(30)23-20(25)19-17(13-18(28-22(19)33-23)21-27-10-11-32-21)16-8-6-15(7-9-16)14-31-24(29)26-4-2/h6-11,13H,3-5,12,14,25H2,1-2H3,(H,26,29).
What are the key properties of [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-ethylcarbamate?
[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-ethylcarbamate has a molecular weight of 514.70 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-ethylcarbamate is sourced from PubChem (CID 122624357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).