5-ethyl-4-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-5H-thieno[3,2-c]isoquinoline

C24H21NO3S3 — CID 68579599

IUPAC5-ethyl-4-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-5H-thieno[3,2-c]isoquinoline
SMILESCCC1c2ccccc2-c2sc(-c3ccsc3)cc2N1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H21NO3S3/c1-3-21-19-6-4-5-7-20(19)24-22(14-23(30-24)16-12-13-29-15-16)25(21)31(26,27)18-10-8-17(28-2)9-11-18/h4-15,21H,3H2,1-2H3
InChIKeyCXEFEUMJFUMBCH-UHFFFAOYSA-N
MW467.64 g/mol
LogP6.81
Rot. Bonds5

About 5-ethyl-4-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-5H-thieno[3,2-c]isoquinoline

5-ethyl-4-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-5H-thieno[3,2-c]isoquinoline (PubChem CID 68579599) has the molecular formula C24H21NO3S3 and a molecular weight of 467.64 g/mol. Its IUPAC name is 5-ethyl-4-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-5H-thieno[3,2-c]isoquinoline.

Molecular Properties

Compound Name5-ethyl-4-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-5H-thieno[3,2-c]isoquinoline
PubChem CID68579599
Molecular FormulaC24H21NO3S3
Molecular Weight467.64 g/mol
Exact Mass467.07
IUPAC Name5-ethyl-4-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-5H-thieno[3,2-c]isoquinoline
SMILESCCC1c2ccccc2-c2sc(-c3ccsc3)cc2N1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H21NO3S3/c1-3-21-19-6-4-5-7-20(19)24-22(14-23(30-24)16-12-13-29-15-16)25(21)31(26,27)18-10-8-17(28-2)9-11-18/h4-15,21H,3H2,1-2H3
InChIKeyCXEFEUMJFUMBCH-UHFFFAOYSA-N
XLogP6.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-5H-thieno[3,2-c]isoquinoline?
The IUPAC name of 5-ethyl-4-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-5H-thieno[3,2-c]isoquinoline (CID 68579599) is 5-ethyl-4-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-5H-thieno[3,2-c]isoquinoline.
What is the SMILES notation for 5-ethyl-4-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-5H-thieno[3,2-c]isoquinoline?
The canonical SMILES for 5-ethyl-4-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-5H-thieno[3,2-c]isoquinoline is CCC1c2ccccc2-c2sc(-c3ccsc3)cc2N1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 5-ethyl-4-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-5H-thieno[3,2-c]isoquinoline?
The InChIKey is CXEFEUMJFUMBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S3/c1-3-21-19-6-4-5-7-20(19)24-22(14-23(30-24)16-12-13-29-15-16)25(21)31(26,27)18-10-8-17(28-2)9-11-18/h4-15,21H,3H2,1-2H3.
What are the key properties of 5-ethyl-4-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-5H-thieno[3,2-c]isoquinoline?
5-ethyl-4-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-5H-thieno[3,2-c]isoquinoline has a molecular weight of 467.64 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-5H-thieno[3,2-c]isoquinoline is sourced from PubChem (CID 68579599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).