5-(3-methoxy-2,6-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-2-tributylstannylpyrrolo[2,3-b]pyridine-4-carbonitrile

C36H47N3O3SSn — CID 177130208

IUPAC5-(3-methoxy-2,6-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-2-tributylstannylpyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCCCC[Sn](CCCC)(CCCC)c1cc2c(C#N)c(-c3c(C)ccc(OC)c3C)cnc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H20N3O3S.3C4H9.Sn/c1-15-5-8-18(9-6-15)31(28,29)27-12-11-19-20(13-25)21(14-26-24(19)27)23-16(2)7-10-22(30-4)17(23)3;3*1-3-4-2;/h5-11,14H,1-4H3;3*1,3-4H2,2H3;
InChIKeyDOQAXRDGBQJHQS-UHFFFAOYSA-N
MW720.57 g/mol
LogP8.80
Rot. Bonds14

About 5-(3-methoxy-2,6-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-2-tributylstannylpyrrolo[2,3-b]pyridine-4-carbonitrile

5-(3-methoxy-2,6-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-2-tributylstannylpyrrolo[2,3-b]pyridine-4-carbonitrile (PubChem CID 177130208) has the molecular formula C36H47N3O3SSn and a molecular weight of 720.57 g/mol. Its IUPAC name is 5-(3-methoxy-2,6-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-2-tributylstannylpyrrolo[2,3-b]pyridine-4-carbonitrile.

Molecular Properties

Compound Name5-(3-methoxy-2,6-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-2-tributylstannylpyrrolo[2,3-b]pyridine-4-carbonitrile
PubChem CID177130208
Molecular FormulaC36H47N3O3SSn
Molecular Weight720.57 g/mol
Exact Mass721.24
IUPAC Name5-(3-methoxy-2,6-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-2-tributylstannylpyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCCCC[Sn](CCCC)(CCCC)c1cc2c(C#N)c(-c3c(C)ccc(OC)c3C)cnc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H20N3O3S.3C4H9.Sn/c1-15-5-8-18(9-6-15)31(28,29)27-12-11-19-20(13-25)21(14-26-24(19)27)23-16(2)7-10-22(30-4)17(23)3;3*1-3-4-2;/h5-11,14H,1-4H3;3*1,3-4H2,2H3;
InChIKeyDOQAXRDGBQJHQS-UHFFFAOYSA-N
XLogP8.80
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.57
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-2,6-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-2-tributylstannylpyrrolo[2,3-b]pyridine-4-carbonitrile?
The IUPAC name of 5-(3-methoxy-2,6-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-2-tributylstannylpyrrolo[2,3-b]pyridine-4-carbonitrile (CID 177130208) is 5-(3-methoxy-2,6-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-2-tributylstannylpyrrolo[2,3-b]pyridine-4-carbonitrile.
What is the SMILES notation for 5-(3-methoxy-2,6-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-2-tributylstannylpyrrolo[2,3-b]pyridine-4-carbonitrile?
The canonical SMILES for 5-(3-methoxy-2,6-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-2-tributylstannylpyrrolo[2,3-b]pyridine-4-carbonitrile is CCCC[Sn](CCCC)(CCCC)c1cc2c(C#N)c(-c3c(C)ccc(OC)c3C)cnc2n1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-(3-methoxy-2,6-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-2-tributylstannylpyrrolo[2,3-b]pyridine-4-carbonitrile?
The InChIKey is DOQAXRDGBQJHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N3O3S.3C4H9.Sn/c1-15-5-8-18(9-6-15)31(28,29)27-12-11-19-20(13-25)21(14-26-24(19)27)23-16(2)7-10-22(30-4)17(23)3;3*1-3-4-2;/h5-11,14H,1-4H3;3*1,3-4H2,2H3;.
What are the key properties of 5-(3-methoxy-2,6-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-2-tributylstannylpyrrolo[2,3-b]pyridine-4-carbonitrile?
5-(3-methoxy-2,6-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-2-tributylstannylpyrrolo[2,3-b]pyridine-4-carbonitrile has a molecular weight of 720.57 g/mol, XLogP of 8.80, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-2,6-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-2-tributylstannylpyrrolo[2,3-b]pyridine-4-carbonitrile is sourced from PubChem (CID 177130208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).