2-chloro-3-methyl-2-phenyl-2λ4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one

C18H14ClNOS — CID 5255064

IUPAC2-chloro-3-methyl-2-phenyl-2λ4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one
SMILESCN1C(=O)c2cccc3cccc(c23)S1(Cl)c1ccccc1
InChIInChI=1S/C18H14ClNOS/c1-20-18(21)15-11-5-7-13-8-6-12-16(17(13)15)22(20,19)14-9-3-2-4-10-14/h2-12H,1H3
InChIKeyNOBFIGYSLUDCQO-UHFFFAOYSA-N
MW327.84 g/mol
LogP5.22
Rot. Bonds1

About 2-chloro-3-methyl-2-phenyl-2λ4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one

2-chloro-3-methyl-2-phenyl-2λ4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one (PubChem CID 5255064) has the molecular formula C18H14ClNOS and a molecular weight of 327.84 g/mol. Its IUPAC name is 2-chloro-3-methyl-2-phenyl-2λ4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one.

Molecular Properties

Compound Name2-chloro-3-methyl-2-phenyl-2λ4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one
PubChem CID5255064
Molecular FormulaC18H14ClNOS
Molecular Weight327.84 g/mol
Exact Mass327.05
IUPAC Name2-chloro-3-methyl-2-phenyl-2λ4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one
SMILESCN1C(=O)c2cccc3cccc(c23)S1(Cl)c1ccccc1
InChIInChI=1S/C18H14ClNOS/c1-20-18(21)15-11-5-7-13-8-6-12-16(17(13)15)22(20,19)14-9-3-2-4-10-14/h2-12H,1H3
InChIKeyNOBFIGYSLUDCQO-UHFFFAOYSA-N
XLogP5.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.84
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-2-phenyl-2λ4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one?
The IUPAC name of 2-chloro-3-methyl-2-phenyl-2λ4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one (CID 5255064) is 2-chloro-3-methyl-2-phenyl-2λ4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one.
What is the SMILES notation for 2-chloro-3-methyl-2-phenyl-2λ4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one?
The canonical SMILES for 2-chloro-3-methyl-2-phenyl-2λ4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one is CN1C(=O)c2cccc3cccc(c23)S1(Cl)c1ccccc1.
What is the InChIKey of 2-chloro-3-methyl-2-phenyl-2λ4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one?
The InChIKey is NOBFIGYSLUDCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNOS/c1-20-18(21)15-11-5-7-13-8-6-12-16(17(13)15)22(20,19)14-9-3-2-4-10-14/h2-12H,1H3.
What are the key properties of 2-chloro-3-methyl-2-phenyl-2λ4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one?
2-chloro-3-methyl-2-phenyl-2λ4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one has a molecular weight of 327.84 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-2-phenyl-2λ4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one is sourced from PubChem (CID 5255064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).