2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate

C26H31N5O4S2 — CID 146323013

IUPAC2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate
SMILESCCCCS(=O)c1[nH]c2nc(-c3nccs3)cc(-c3ccc(OCCOC(=O)CN(C)C)cc3)c2c1N
InChIInChI=1S/C26H31N5O4S2/c1-4-5-14-37(33)26-23(27)22-19(15-20(29-24(22)30-26)25-28-10-13-36-25)17-6-8-18(9-7-17)34-11-12-35-21(32)16-31(2)3/h6-10,13,15H,4-5,11-12,14,16,27H2,1-3H3,(H,29,30)
InChIKeyFZRVIHGHKMXGPE-UHFFFAOYSA-N
MW541.70 g/mol
LogP4.33
Rot. Bonds12

About 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate

2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate (PubChem CID 146323013) has the molecular formula C26H31N5O4S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate.

Molecular Properties

Compound Name2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate
PubChem CID146323013
Molecular FormulaC26H31N5O4S2
Molecular Weight541.70 g/mol
Exact Mass541.18
IUPAC Name2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate
SMILESCCCCS(=O)c1[nH]c2nc(-c3nccs3)cc(-c3ccc(OCCOC(=O)CN(C)C)cc3)c2c1N
InChIInChI=1S/C26H31N5O4S2/c1-4-5-14-37(33)26-23(27)22-19(15-20(29-24(22)30-26)25-28-10-13-36-25)17-6-8-18(9-7-17)34-11-12-35-21(32)16-31(2)3/h6-10,13,15H,4-5,11-12,14,16,27H2,1-3H3,(H,29,30)
InChIKeyFZRVIHGHKMXGPE-UHFFFAOYSA-N
XLogP4.33
TPSA123.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate?
The IUPAC name of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate (CID 146323013) is 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate.
What is the SMILES notation for 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate?
The canonical SMILES for 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate is CCCCS(=O)c1[nH]c2nc(-c3nccs3)cc(-c3ccc(OCCOC(=O)CN(C)C)cc3)c2c1N.
What is the InChIKey of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate?
The InChIKey is FZRVIHGHKMXGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S2/c1-4-5-14-37(33)26-23(27)22-19(15-20(29-24(22)30-26)25-28-10-13-36-25)17-6-8-18(9-7-17)34-11-12-35-21(32)16-31(2)3/h6-10,13,15H,4-5,11-12,14,16,27H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate?
2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate has a molecular weight of 541.70 g/mol, XLogP of 4.33, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate is sourced from PubChem (CID 146323013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).