2-[6-ethylsulfinyl-3-(1-methylpyrazol-4-yl)thieno[3,2-b]thiophen-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

C20H16F3N5OS3 — CID 142460902

IUPAC2-[6-ethylsulfinyl-3-(1-methylpyrazol-4-yl)thieno[3,2-b]thiophen-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)c1c(-c2nc3cc(C(F)(F)F)ncc3n2C)sc2c(-c3cnn(C)c3)csc12
InChIInChI=1S/C20H16F3N5OS3/c1-4-32(29)18-16-15(11(9-30-16)10-6-25-27(2)8-10)31-17(18)19-26-12-5-14(20(21,22)23)24-7-13(12)28(19)3/h5-9H,4H2,1-3H3
InChIKeyYWUDIJJTCVXICZ-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.46
Rot. Bonds4

About 2-[6-ethylsulfinyl-3-(1-methylpyrazol-4-yl)thieno[3,2-b]thiophen-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

2-[6-ethylsulfinyl-3-(1-methylpyrazol-4-yl)thieno[3,2-b]thiophen-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 142460902) has the molecular formula C20H16F3N5OS3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[6-ethylsulfinyl-3-(1-methylpyrazol-4-yl)thieno[3,2-b]thiophen-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[6-ethylsulfinyl-3-(1-methylpyrazol-4-yl)thieno[3,2-b]thiophen-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID142460902
Molecular FormulaC20H16F3N5OS3
Molecular Weight495.58 g/mol
Exact Mass495.05
IUPAC Name2-[6-ethylsulfinyl-3-(1-methylpyrazol-4-yl)thieno[3,2-b]thiophen-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)c1c(-c2nc3cc(C(F)(F)F)ncc3n2C)sc2c(-c3cnn(C)c3)csc12
InChIInChI=1S/C20H16F3N5OS3/c1-4-32(29)18-16-15(11(9-30-16)10-6-25-27(2)8-10)31-17(18)19-26-12-5-14(20(21,22)23)24-7-13(12)28(19)3/h5-9H,4H2,1-3H3
InChIKeyYWUDIJJTCVXICZ-UHFFFAOYSA-N
XLogP5.46
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-ethylsulfinyl-3-(1-methylpyrazol-4-yl)thieno[3,2-b]thiophen-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[6-ethylsulfinyl-3-(1-methylpyrazol-4-yl)thieno[3,2-b]thiophen-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 142460902) is 2-[6-ethylsulfinyl-3-(1-methylpyrazol-4-yl)thieno[3,2-b]thiophen-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[6-ethylsulfinyl-3-(1-methylpyrazol-4-yl)thieno[3,2-b]thiophen-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[6-ethylsulfinyl-3-(1-methylpyrazol-4-yl)thieno[3,2-b]thiophen-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)c1c(-c2nc3cc(C(F)(F)F)ncc3n2C)sc2c(-c3cnn(C)c3)csc12.
What is the InChIKey of 2-[6-ethylsulfinyl-3-(1-methylpyrazol-4-yl)thieno[3,2-b]thiophen-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is YWUDIJJTCVXICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5OS3/c1-4-32(29)18-16-15(11(9-30-16)10-6-25-27(2)8-10)31-17(18)19-26-12-5-14(20(21,22)23)24-7-13(12)28(19)3/h5-9H,4H2,1-3H3.
What are the key properties of 2-[6-ethylsulfinyl-3-(1-methylpyrazol-4-yl)thieno[3,2-b]thiophen-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[6-ethylsulfinyl-3-(1-methylpyrazol-4-yl)thieno[3,2-b]thiophen-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 495.58 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethylsulfinyl-3-(1-methylpyrazol-4-yl)thieno[3,2-b]thiophen-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 142460902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).