2-[2-[7-(1H-indol-5-yloxy)-1-benzothiophen-2-yl]-1,3-thiazol-5-yl]propan-2-ol

C22H18N2O2S2 — CID 22603668

IUPAC2-[2-[7-(1H-indol-5-yloxy)-1-benzothiophen-2-yl]-1,3-thiazol-5-yl]propan-2-ol
SMILESCC(C)(O)c1cnc(-c2cc3cccc(Oc4ccc5[nH]ccc5c4)c3s2)s1
InChIInChI=1S/C22H18N2O2S2/c1-22(2,25)19-12-24-21(28-19)18-11-14-4-3-5-17(20(14)27-18)26-15-6-7-16-13(10-15)8-9-23-16/h3-12,23,25H,1-2H3
InChIKeyWTDGPPGSOFPMSA-UHFFFAOYSA-N
MW406.53 g/mol
LogP6.53
Rot. Bonds4

About 2-[2-[7-(1H-indol-5-yloxy)-1-benzothiophen-2-yl]-1,3-thiazol-5-yl]propan-2-ol

2-[2-[7-(1H-indol-5-yloxy)-1-benzothiophen-2-yl]-1,3-thiazol-5-yl]propan-2-ol (PubChem CID 22603668) has the molecular formula C22H18N2O2S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[2-[7-(1H-indol-5-yloxy)-1-benzothiophen-2-yl]-1,3-thiazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[7-(1H-indol-5-yloxy)-1-benzothiophen-2-yl]-1,3-thiazol-5-yl]propan-2-ol
PubChem CID22603668
Molecular FormulaC22H18N2O2S2
Molecular Weight406.53 g/mol
Exact Mass406.08
IUPAC Name2-[2-[7-(1H-indol-5-yloxy)-1-benzothiophen-2-yl]-1,3-thiazol-5-yl]propan-2-ol
SMILESCC(C)(O)c1cnc(-c2cc3cccc(Oc4ccc5[nH]ccc5c4)c3s2)s1
InChIInChI=1S/C22H18N2O2S2/c1-22(2,25)19-12-24-21(28-19)18-11-14-4-3-5-17(20(14)27-18)26-15-6-7-16-13(10-15)8-9-23-16/h3-12,23,25H,1-2H3
InChIKeyWTDGPPGSOFPMSA-UHFFFAOYSA-N
XLogP6.53
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-(1H-indol-5-yloxy)-1-benzothiophen-2-yl]-1,3-thiazol-5-yl]propan-2-ol?
The IUPAC name of 2-[2-[7-(1H-indol-5-yloxy)-1-benzothiophen-2-yl]-1,3-thiazol-5-yl]propan-2-ol (CID 22603668) is 2-[2-[7-(1H-indol-5-yloxy)-1-benzothiophen-2-yl]-1,3-thiazol-5-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[7-(1H-indol-5-yloxy)-1-benzothiophen-2-yl]-1,3-thiazol-5-yl]propan-2-ol?
The canonical SMILES for 2-[2-[7-(1H-indol-5-yloxy)-1-benzothiophen-2-yl]-1,3-thiazol-5-yl]propan-2-ol is CC(C)(O)c1cnc(-c2cc3cccc(Oc4ccc5[nH]ccc5c4)c3s2)s1.
What is the InChIKey of 2-[2-[7-(1H-indol-5-yloxy)-1-benzothiophen-2-yl]-1,3-thiazol-5-yl]propan-2-ol?
The InChIKey is WTDGPPGSOFPMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S2/c1-22(2,25)19-12-24-21(28-19)18-11-14-4-3-5-17(20(14)27-18)26-15-6-7-16-13(10-15)8-9-23-16/h3-12,23,25H,1-2H3.
What are the key properties of 2-[2-[7-(1H-indol-5-yloxy)-1-benzothiophen-2-yl]-1,3-thiazol-5-yl]propan-2-ol?
2-[2-[7-(1H-indol-5-yloxy)-1-benzothiophen-2-yl]-1,3-thiazol-5-yl]propan-2-ol has a molecular weight of 406.53 g/mol, XLogP of 6.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-(1H-indol-5-yloxy)-1-benzothiophen-2-yl]-1,3-thiazol-5-yl]propan-2-ol is sourced from PubChem (CID 22603668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).