2-(5-chlorothiophen-2-yl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C15H13ClN2O2S2 — CID 3862867

IUPAC2-(5-chlorothiophen-2-yl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C15H13ClN2O2S2/c16-14-5-6-15(21-14)22(19,20)18-8-7-11-10-3-1-2-4-12(10)17-13(11)9-18/h1-6,17H,7-9H2
InChIKeyFVXOIUDQEBAJLX-UHFFFAOYSA-N
MW352.87 g/mol
LogP3.63
Rot. Bonds2

About 2-(5-chlorothiophen-2-yl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-(5-chlorothiophen-2-yl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 3862867) has the molecular formula C15H13ClN2O2S2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID3862867
Molecular FormulaC15H13ClN2O2S2
Molecular Weight352.87 g/mol
Exact Mass352.01
IUPAC Name2-(5-chlorothiophen-2-yl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C15H13ClN2O2S2/c16-14-5-6-15(21-14)22(19,20)18-8-7-11-10-3-1-2-4-12(10)17-13(11)9-18/h1-6,17H,7-9H2
InChIKeyFVXOIUDQEBAJLX-UHFFFAOYSA-N
XLogP3.63
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-(5-chlorothiophen-2-yl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 3862867) is 2-(5-chlorothiophen-2-yl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is O=S(=O)(c1ccc(Cl)s1)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is FVXOIUDQEBAJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S2/c16-14-5-6-15(21-14)22(19,20)18-8-7-11-10-3-1-2-4-12(10)17-13(11)9-18/h1-6,17H,7-9H2.
What are the key properties of 2-(5-chlorothiophen-2-yl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-(5-chlorothiophen-2-yl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 352.87 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 3862867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).