8-(4-chlorophenyl)sulfinyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene

C14H12ClN5OS — CID 143592403

IUPAC8-(4-chlorophenyl)sulfinyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene
SMILESCC1c2cn[nH]c2-n2ccnc2N1S(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN5OS/c1-9-12-8-17-18-13(12)19-7-6-16-14(19)20(9)22(21)11-4-2-10(15)3-5-11/h2-9H,1H3,(H,17,18)
InChIKeyYVQOCTVPZSCAFF-UHFFFAOYSA-N
MW333.80 g/mol
LogP2.85
Rot. Bonds2

About 8-(4-chlorophenyl)sulfinyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene

8-(4-chlorophenyl)sulfinyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene (PubChem CID 143592403) has the molecular formula C14H12ClN5OS and a molecular weight of 333.80 g/mol. Its IUPAC name is 8-(4-chlorophenyl)sulfinyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene.

Molecular Properties

Compound Name8-(4-chlorophenyl)sulfinyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene
PubChem CID143592403
Molecular FormulaC14H12ClN5OS
Molecular Weight333.80 g/mol
Exact Mass333.05
IUPAC Name8-(4-chlorophenyl)sulfinyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene
SMILESCC1c2cn[nH]c2-n2ccnc2N1S(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN5OS/c1-9-12-8-17-18-13(12)19-7-6-16-14(19)20(9)22(21)11-4-2-10(15)3-5-11/h2-9H,1H3,(H,17,18)
InChIKeyYVQOCTVPZSCAFF-UHFFFAOYSA-N
XLogP2.85
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)sulfinyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene?
The IUPAC name of 8-(4-chlorophenyl)sulfinyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene (CID 143592403) is 8-(4-chlorophenyl)sulfinyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene.
What is the SMILES notation for 8-(4-chlorophenyl)sulfinyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene?
The canonical SMILES for 8-(4-chlorophenyl)sulfinyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene is CC1c2cn[nH]c2-n2ccnc2N1S(=O)c1ccc(Cl)cc1.
What is the InChIKey of 8-(4-chlorophenyl)sulfinyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene?
The InChIKey is YVQOCTVPZSCAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5OS/c1-9-12-8-17-18-13(12)19-7-6-16-14(19)20(9)22(21)11-4-2-10(15)3-5-11/h2-9H,1H3,(H,17,18).
What are the key properties of 8-(4-chlorophenyl)sulfinyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene?
8-(4-chlorophenyl)sulfinyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene has a molecular weight of 333.80 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)sulfinyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene is sourced from PubChem (CID 143592403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).