6-[5-(5-cyano-6-ethoxy-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-ethoxypyridine-3-carbonitrile

C29H22N4O2S2 — CID 118724504

IUPAC6-[5-(5-cyano-6-ethoxy-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-ethoxypyridine-3-carbonitrile
SMILESCCOc1nc(-c2sc3sc(-c4ccc(C#N)c(OCC)n4)c(-c4ccccc4)c3c2C)ccc1C#N
InChIInChI=1S/C29H22N4O2S2/c1-4-34-27-19(15-30)11-13-21(32-27)25-17(3)23-24(18-9-7-6-8-10-18)26(37-29(23)36-25)22-14-12-20(16-31)28(33-22)35-5-2/h6-14H,4-5H2,1-3H3
InChIKeyWOBKEYKVAUKBOD-UHFFFAOYSA-N
MW522.66 g/mol
LogP7.60
Rot. Bonds7

About 6-[5-(5-cyano-6-ethoxy-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-ethoxypyridine-3-carbonitrile

6-[5-(5-cyano-6-ethoxy-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-ethoxypyridine-3-carbonitrile (PubChem CID 118724504) has the molecular formula C29H22N4O2S2 and a molecular weight of 522.66 g/mol. Its IUPAC name is 6-[5-(5-cyano-6-ethoxy-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-ethoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-(5-cyano-6-ethoxy-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-ethoxypyridine-3-carbonitrile
PubChem CID118724504
Molecular FormulaC29H22N4O2S2
Molecular Weight522.66 g/mol
Exact Mass522.12
IUPAC Name6-[5-(5-cyano-6-ethoxy-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-ethoxypyridine-3-carbonitrile
SMILESCCOc1nc(-c2sc3sc(-c4ccc(C#N)c(OCC)n4)c(-c4ccccc4)c3c2C)ccc1C#N
InChIInChI=1S/C29H22N4O2S2/c1-4-34-27-19(15-30)11-13-21(32-27)25-17(3)23-24(18-9-7-6-8-10-18)26(37-29(23)36-25)22-14-12-20(16-31)28(33-22)35-5-2/h6-14H,4-5H2,1-3H3
InChIKeyWOBKEYKVAUKBOD-UHFFFAOYSA-N
XLogP7.60
TPSA91.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(5-cyano-6-ethoxy-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-ethoxypyridine-3-carbonitrile?
The IUPAC name of 6-[5-(5-cyano-6-ethoxy-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-ethoxypyridine-3-carbonitrile (CID 118724504) is 6-[5-(5-cyano-6-ethoxy-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-ethoxypyridine-3-carbonitrile.
What is the SMILES notation for 6-[5-(5-cyano-6-ethoxy-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-ethoxypyridine-3-carbonitrile?
The canonical SMILES for 6-[5-(5-cyano-6-ethoxy-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-ethoxypyridine-3-carbonitrile is CCOc1nc(-c2sc3sc(-c4ccc(C#N)c(OCC)n4)c(-c4ccccc4)c3c2C)ccc1C#N.
What is the InChIKey of 6-[5-(5-cyano-6-ethoxy-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-ethoxypyridine-3-carbonitrile?
The InChIKey is WOBKEYKVAUKBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O2S2/c1-4-34-27-19(15-30)11-13-21(32-27)25-17(3)23-24(18-9-7-6-8-10-18)26(37-29(23)36-25)22-14-12-20(16-31)28(33-22)35-5-2/h6-14H,4-5H2,1-3H3.
What are the key properties of 6-[5-(5-cyano-6-ethoxy-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-ethoxypyridine-3-carbonitrile?
6-[5-(5-cyano-6-ethoxy-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-ethoxypyridine-3-carbonitrile has a molecular weight of 522.66 g/mol, XLogP of 7.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(5-cyano-6-ethoxy-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-ethoxypyridine-3-carbonitrile is sourced from PubChem (CID 118724504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).