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

C20H19NO3S2 — CID 68579644

IUPAC5-ethyl-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline
SMILESCCC1c2ccccc2-c2sccc2N1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H19NO3S2/c1-3-18-16-6-4-5-7-17(16)20-19(12-13-25-20)21(18)26(22,23)15-10-8-14(24-2)9-11-15/h4-13,18H,3H2,1-2H3
InChIKeySTZUQMVSZHHQAI-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.08
Rot. Bonds4

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

5-ethyl-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline (PubChem CID 68579644) has the molecular formula C20H19NO3S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 5-ethyl-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline.

Molecular Properties

Compound Name5-ethyl-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline
PubChem CID68579644
Molecular FormulaC20H19NO3S2
Molecular Weight385.51 g/mol
Exact Mass385.08
IUPAC Name5-ethyl-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline
SMILESCCC1c2ccccc2-c2sccc2N1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H19NO3S2/c1-3-18-16-6-4-5-7-17(16)20-19(12-13-25-20)21(18)26(22,23)15-10-8-14(24-2)9-11-15/h4-13,18H,3H2,1-2H3
InChIKeySTZUQMVSZHHQAI-UHFFFAOYSA-N
XLogP5.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-ethyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol
CID 11494467
5-ethyl-4-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-5H-thieno[3,2-c]isoquinoline
CID 68579599
4-[(2-bromo-5-ethyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol
CID 11698104
(5R)-5-fluoro-2-iodo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline
CID 134605558
(6S)-6-[(2R)-butan-2-yl]-5-(4-methoxyphenyl)sulfonyl-6H-phenanthridine
CID 20782184
(6R)-5-(4-methoxyphenyl)sulfonyl-6-phenyl-6H-phenanthridine
CID 69354601
4-[(6-ethyl-9-methyl-6H-phenanthridin-5-yl)sulfonyl]phenol
CID 11740455
9-(4-methoxyphenyl)sulfonyl-9H-fluorene
CID 11450528
methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 10717075
[4-[(6-ethyl-8-fluoro-6H-phenanthridin-5-yl)sulfonyl]phenyl] 3,3-dimethylbutanoate
CID 22482317
3-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole
CID 132581058

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline?
The IUPAC name of 5-ethyl-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline (CID 68579644) is 5-ethyl-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline.
What is the SMILES notation for 5-ethyl-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline?
The canonical SMILES for 5-ethyl-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline is CCC1c2ccccc2-c2sccc2N1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 5-ethyl-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline?
The InChIKey is STZUQMVSZHHQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S2/c1-3-18-16-6-4-5-7-17(16)20-19(12-13-25-20)21(18)26(22,23)15-10-8-14(24-2)9-11-15/h4-13,18H,3H2,1-2H3.
What are the key properties of 5-ethyl-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline?
5-ethyl-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline has a molecular weight of 385.51 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline is sourced from PubChem (CID 68579644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).