3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydrobenzo[h]cinnoline

C19H15ClN2S — CID 6404508

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydrobenzo[h]cinnoline
SMILESClc1ccc(CSc2cc3c(nn2)-c2ccccc2CC3)cc1
InChIInChI=1S/C19H15ClN2S/c20-16-9-5-13(6-10-16)12-23-18-11-15-8-7-14-3-1-2-4-17(14)19(15)22-21-18/h1-6,9-11H,7-8,12H2
InChIKeyNQZKLELTGRLSFL-UHFFFAOYSA-N
MW338.86 g/mol
LogP5.19
Rot. Bonds3

About 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydrobenzo[h]cinnoline

3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydrobenzo[h]cinnoline (PubChem CID 6404508) has the molecular formula C19H15ClN2S and a molecular weight of 338.86 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydrobenzo[h]cinnoline.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydrobenzo[h]cinnoline
PubChem CID6404508
Molecular FormulaC19H15ClN2S
Molecular Weight338.86 g/mol
Exact Mass338.06
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydrobenzo[h]cinnoline
SMILESClc1ccc(CSc2cc3c(nn2)-c2ccccc2CC3)cc1
InChIInChI=1S/C19H15ClN2S/c20-16-9-5-13(6-10-16)12-23-18-11-15-8-7-14-3-1-2-4-17(14)19(15)22-21-18/h1-6,9-11H,7-8,12H2
InChIKeyNQZKLELTGRLSFL-UHFFFAOYSA-N
XLogP5.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.86
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydrobenzo[h]cinnoline?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydrobenzo[h]cinnoline (CID 6404508) is 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydrobenzo[h]cinnoline.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydrobenzo[h]cinnoline?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydrobenzo[h]cinnoline is Clc1ccc(CSc2cc3c(nn2)-c2ccccc2CC3)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydrobenzo[h]cinnoline?
The InChIKey is NQZKLELTGRLSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2S/c20-16-9-5-13(6-10-16)12-23-18-11-15-8-7-14-3-1-2-4-17(14)19(15)22-21-18/h1-6,9-11H,7-8,12H2.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydrobenzo[h]cinnoline?
3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydrobenzo[h]cinnoline has a molecular weight of 338.86 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydrobenzo[h]cinnoline is sourced from PubChem (CID 6404508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).