9-(4-chloro-2-fluorophenyl)-2-thia-10-azatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,9,12,14-heptaene-13-carbaldehyde

C21H13ClFNOS — CID 143446465

IUPAC9-(4-chloro-2-fluorophenyl)-2-thia-10-azatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,9,12,14-heptaene-13-carbaldehyde
SMILESO=CC1=CC2=C(CC=C1)Sc1ccccc1C(c1ccc(Cl)cc1F)=N2
InChIInChI=1S/C21H13ClFNOS/c22-14-8-9-15(17(23)11-14)21-16-5-1-2-6-19(16)26-20-7-3-4-13(12-25)10-18(20)24-21/h1-6,8-12H,7H2
InChIKeyDBQYRETVZBUXPU-UHFFFAOYSA-N
MW381.86 g/mol
LogP5.72
Rot. Bonds2

About 9-(4-chloro-2-fluorophenyl)-2-thia-10-azatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,9,12,14-heptaene-13-carbaldehyde

9-(4-chloro-2-fluorophenyl)-2-thia-10-azatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,9,12,14-heptaene-13-carbaldehyde (PubChem CID 143446465) has the molecular formula C21H13ClFNOS and a molecular weight of 381.86 g/mol. Its IUPAC name is 9-(4-chloro-2-fluorophenyl)-2-thia-10-azatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,9,12,14-heptaene-13-carbaldehyde.

Molecular Properties

Compound Name9-(4-chloro-2-fluorophenyl)-2-thia-10-azatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,9,12,14-heptaene-13-carbaldehyde
PubChem CID143446465
Molecular FormulaC21H13ClFNOS
Molecular Weight381.86 g/mol
Exact Mass381.04
IUPAC Name9-(4-chloro-2-fluorophenyl)-2-thia-10-azatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,9,12,14-heptaene-13-carbaldehyde
SMILESO=CC1=CC2=C(CC=C1)Sc1ccccc1C(c1ccc(Cl)cc1F)=N2
InChIInChI=1S/C21H13ClFNOS/c22-14-8-9-15(17(23)11-14)21-16-5-1-2-6-19(16)26-20-7-3-4-13(12-25)10-18(20)24-21/h1-6,8-12H,7H2
InChIKeyDBQYRETVZBUXPU-UHFFFAOYSA-N
XLogP5.72
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.86
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chloro-2-fluorophenyl)-2-thia-10-azatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,9,12,14-heptaene-13-carbaldehyde?
The IUPAC name of 9-(4-chloro-2-fluorophenyl)-2-thia-10-azatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,9,12,14-heptaene-13-carbaldehyde (CID 143446465) is 9-(4-chloro-2-fluorophenyl)-2-thia-10-azatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,9,12,14-heptaene-13-carbaldehyde.
What is the SMILES notation for 9-(4-chloro-2-fluorophenyl)-2-thia-10-azatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,9,12,14-heptaene-13-carbaldehyde?
The canonical SMILES for 9-(4-chloro-2-fluorophenyl)-2-thia-10-azatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,9,12,14-heptaene-13-carbaldehyde is O=CC1=CC2=C(CC=C1)Sc1ccccc1C(c1ccc(Cl)cc1F)=N2.
What is the InChIKey of 9-(4-chloro-2-fluorophenyl)-2-thia-10-azatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,9,12,14-heptaene-13-carbaldehyde?
The InChIKey is DBQYRETVZBUXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFNOS/c22-14-8-9-15(17(23)11-14)21-16-5-1-2-6-19(16)26-20-7-3-4-13(12-25)10-18(20)24-21/h1-6,8-12H,7H2.
What are the key properties of 9-(4-chloro-2-fluorophenyl)-2-thia-10-azatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,9,12,14-heptaene-13-carbaldehyde?
9-(4-chloro-2-fluorophenyl)-2-thia-10-azatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,9,12,14-heptaene-13-carbaldehyde has a molecular weight of 381.86 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chloro-2-fluorophenyl)-2-thia-10-azatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,9,12,14-heptaene-13-carbaldehyde is sourced from PubChem (CID 143446465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).