2-chloro-4-fluoro-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide

C23H16ClFN4O2S — CID 19699060

IUPAC2-chloro-4-fluoro-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3sccc32)cc1)c1ccc(F)cc1Cl
InChIInChI=1S/C23H16ClFN4O2S/c24-18-11-15(25)3-6-17(18)22(30)27-16-4-1-13(2-5-16)23(31)29-9-7-14-12-26-28-20(14)21-19(29)8-10-32-21/h1-6,8,10-12H,7,9H2,(H,26,28)(H,27,30)
InChIKeyYVQPZPDRAWIKJZ-UHFFFAOYSA-N
MW466.93 g/mol
LogP5.39
Rot. Bonds3

About 2-chloro-4-fluoro-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide

2-chloro-4-fluoro-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide (PubChem CID 19699060) has the molecular formula C23H16ClFN4O2S and a molecular weight of 466.93 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide
PubChem CID19699060
Molecular FormulaC23H16ClFN4O2S
Molecular Weight466.93 g/mol
Exact Mass466.07
IUPAC Name2-chloro-4-fluoro-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3sccc32)cc1)c1ccc(F)cc1Cl
InChIInChI=1S/C23H16ClFN4O2S/c24-18-11-15(25)3-6-17(18)22(30)27-16-4-1-13(2-5-16)23(31)29-9-7-14-12-26-28-20(14)21-19(29)8-10-32-21/h1-6,8,10-12H,7,9H2,(H,26,28)(H,27,30)
InChIKeyYVQPZPDRAWIKJZ-UHFFFAOYSA-N
XLogP5.39
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.93
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(4,5-Dihydropyrazolo[3,4-d]thieno[3,2-b]azepin-6(1H)-yl)carbonyl]-3-chlorophenyl]-5-fluoro-2-methylbenzamide
CID 9805201
N-[4-[(4,5-Dihydropyrazolo[3,4-d] thieno[3,2-b]azepin-6(1H)-yl)carbonyl]-3-chlorophenyl]-5-chloro-2-fluorobenzamide
CID 19699076
N-[4-(4,5-Dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-2-methyl-benzamide
CID 19699093
N-[4-(4,5-Dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-5-fluoro-2-methyl-benzamide
CID 19699097
Cyclohexanecarboxylic acid [4-(2-methyl-4,5-dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-amide
CID 19699114
2,4-Dichloro-N-[4-(2-methyl-4,5-dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-benzamide
CID 19699133
2-Methyl-N-[4-(2-methyl-4,5-dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-benzamide
CID 44374839
N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-phenylbenzamide
CID 10098338
2-methyl-N-[4-[4-(2-methylbenzoyl)-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl]phenyl]benzamide
CID 44374819
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
2-chloro-N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-4-fluorobenzamide
CID 18940513
N-(2-fluoro-6-methylphenyl)-6-[4-(5-methyl-1H-pyrazol-4-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130248443

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide (CID 19699060) is 2-chloro-4-fluoro-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide is O=C(Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3sccc32)cc1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide?
The InChIKey is YVQPZPDRAWIKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN4O2S/c24-18-11-15(25)3-6-17(18)22(30)27-16-4-1-13(2-5-16)23(31)29-9-7-14-12-26-28-20(14)21-19(29)8-10-32-21/h1-6,8,10-12H,7,9H2,(H,26,28)(H,27,30).
What are the key properties of 2-chloro-4-fluoro-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide?
2-chloro-4-fluoro-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide has a molecular weight of 466.93 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide is sourced from PubChem (CID 19699060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).