2-chloro-5-fluoro-N-[4-(4-thia-1,8,13-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl)phenyl]benzamide

C23H16ClFN4O2S — CID 18933099

IUPAC2-chloro-5-fluoro-N-[4-(4-thia-1,8,13-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3ccnn3Cc3sccc32)cc1)c1cc(F)ccc1Cl
InChIInChI=1S/C23H16ClFN4O2S/c24-19-6-3-15(25)11-18(19)22(30)27-16-4-1-14(2-5-16)23(31)28-12-17-7-9-26-29(17)13-21-20(28)8-10-32-21/h1-11H,12-13H2,(H,27,30)
InChIKeyDRNJCCOUXVVIEH-UHFFFAOYSA-N
MW466.93 g/mol
LogP5.20
Rot. Bonds3

About 2-chloro-5-fluoro-N-[4-(4-thia-1,8,13-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl)phenyl]benzamide

2-chloro-5-fluoro-N-[4-(4-thia-1,8,13-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl)phenyl]benzamide (PubChem CID 18933099) has the molecular formula C23H16ClFN4O2S and a molecular weight of 466.93 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-[4-(4-thia-1,8,13-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-[4-(4-thia-1,8,13-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl)phenyl]benzamide
PubChem CID18933099
Molecular FormulaC23H16ClFN4O2S
Molecular Weight466.93 g/mol
Exact Mass466.07
IUPAC Name2-chloro-5-fluoro-N-[4-(4-thia-1,8,13-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3ccnn3Cc3sccc32)cc1)c1cc(F)ccc1Cl
InChIInChI=1S/C23H16ClFN4O2S/c24-19-6-3-15(25)11-18(19)22(30)27-16-4-1-14(2-5-16)23(31)28-12-17-7-9-26-29(17)13-21-20(28)8-10-32-21/h1-11H,12-13H2,(H,27,30)
InChIKeyDRNJCCOUXVVIEH-UHFFFAOYSA-N
XLogP5.20
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.93
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 19699097
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Afuresertib Hydrochloride
CID 46843056
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CID 10098338

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-[4-(4-thia-1,8,13-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl)phenyl]benzamide?
The IUPAC name of 2-chloro-5-fluoro-N-[4-(4-thia-1,8,13-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl)phenyl]benzamide (CID 18933099) is 2-chloro-5-fluoro-N-[4-(4-thia-1,8,13-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-5-fluoro-N-[4-(4-thia-1,8,13-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl)phenyl]benzamide?
The canonical SMILES for 2-chloro-5-fluoro-N-[4-(4-thia-1,8,13-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl)phenyl]benzamide is O=C(Nc1ccc(C(=O)N2Cc3ccnn3Cc3sccc32)cc1)c1cc(F)ccc1Cl.
What is the InChIKey of 2-chloro-5-fluoro-N-[4-(4-thia-1,8,13-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl)phenyl]benzamide?
The InChIKey is DRNJCCOUXVVIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN4O2S/c24-19-6-3-15(25)11-18(19)22(30)27-16-4-1-14(2-5-16)23(31)28-12-17-7-9-26-29(17)13-21-20(28)8-10-32-21/h1-11H,12-13H2,(H,27,30).
What are the key properties of 2-chloro-5-fluoro-N-[4-(4-thia-1,8,13-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl)phenyl]benzamide?
2-chloro-5-fluoro-N-[4-(4-thia-1,8,13-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl)phenyl]benzamide has a molecular weight of 466.93 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-[4-(4-thia-1,8,13-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl)phenyl]benzamide is sourced from PubChem (CID 18933099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).