ethane;methyl 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate

C27H35N3O3S3 — CID 144839660

IUPACethane;methyl 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate
SMILESCC.CC.CCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(OCC(=O)OC)cc3)c2c1N
InChIInChI=1S/C23H23N3O3S3.2C2H6/c1-3-4-10-31-23-20(24)19-16(12-17(26-22(19)32-23)21-25-9-11-30-21)14-5-7-15(8-6-14)29-13-18(27)28-2;2*1-2/h5-9,11-12H,3-4,10,13,24H2,1-2H3;2*1-2H3
InChIKeyDZDIFTMRXWEZQV-UHFFFAOYSA-N
MW545.80 g/mol
LogP8.17
Rot. Bonds9

About ethane;methyl 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate

ethane;methyl 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate (PubChem CID 144839660) has the molecular formula C27H35N3O3S3 and a molecular weight of 545.80 g/mol. Its IUPAC name is ethane;methyl 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate
PubChem CID144839660
Molecular FormulaC27H35N3O3S3
Molecular Weight545.80 g/mol
Exact Mass545.18
IUPAC Nameethane;methyl 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate
SMILESCC.CC.CCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(OCC(=O)OC)cc3)c2c1N
InChIInChI=1S/C23H23N3O3S3.2C2H6/c1-3-4-10-31-23-20(24)19-16(12-17(26-22(19)32-23)21-25-9-11-30-21)14-5-7-15(8-6-14)29-13-18(27)28-2;2*1-2/h5-9,11-12H,3-4,10,13,24H2,1-2H3;2*1-2H3
InChIKeyDZDIFTMRXWEZQV-UHFFFAOYSA-N
XLogP8.17
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.80
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[3-Amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate
CID 118050898
2-[4-[3-Amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol
CID 118059010
[4-[3-Amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate
CID 118059007
2-[4-[3-Amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid
CID 118059101
Methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate
CID 118059102
2-Butylsulfinyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 122624245
2-Butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 145170870
2-[4-[3-Amino-2-[3-[2-[3-amino-2-butylsulfinyl-4-[4-(2-fluoroethoxy)phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]phenyl]sulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol
CID 145170909
2-[7-[4-Fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
CID 169134764
Methyl 2-[4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenoxy]acetate
CID 25012736
2-[4-[2-(2-Propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenoxy]acetic acid
CID 25012737
Methyl 3-[6-amino-5-(1,3-benzothiazol-2-yl)pyridin-3-yl]phenoxyacetate
CID 67520661

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate?
The IUPAC name of ethane;methyl 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate (CID 144839660) is ethane;methyl 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate.
What is the SMILES notation for ethane;methyl 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate?
The canonical SMILES for ethane;methyl 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate is CC.CC.CCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(OCC(=O)OC)cc3)c2c1N.
What is the InChIKey of ethane;methyl 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate?
The InChIKey is DZDIFTMRXWEZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S3.2C2H6/c1-3-4-10-31-23-20(24)19-16(12-17(26-22(19)32-23)21-25-9-11-30-21)14-5-7-15(8-6-14)29-13-18(27)28-2;2*1-2/h5-9,11-12H,3-4,10,13,24H2,1-2H3;2*1-2H3.
What are the key properties of ethane;methyl 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate?
ethane;methyl 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate has a molecular weight of 545.80 g/mol, XLogP of 8.17, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate is sourced from PubChem (CID 144839660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).