9-(4-aminobenzoyl)-12-fluoro-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid

C19H14FN3O3S — CID 137384641

IUPAC9-(4-aminobenzoyl)-12-fluoro-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid
SMILESNc1ccc(C(=O)N2CCc3cc(C(=O)O)sc3-c3ncc(F)cc32)cc1
InChIInChI=1S/C19H14FN3O3S/c20-12-8-14-16(22-9-12)17-11(7-15(27-17)19(25)26)5-6-23(14)18(24)10-1-3-13(21)4-2-10/h1-4,7-9H,5-6,21H2,(H,25,26)
InChIKeyNGMSWJRPZFTEDO-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.43
Rot. Bonds2

About 9-(4-aminobenzoyl)-12-fluoro-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid

9-(4-aminobenzoyl)-12-fluoro-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid (PubChem CID 137384641) has the molecular formula C19H14FN3O3S and a molecular weight of 383.40 g/mol. Its IUPAC name is 9-(4-aminobenzoyl)-12-fluoro-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid.

Molecular Properties

Compound Name9-(4-aminobenzoyl)-12-fluoro-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid
PubChem CID137384641
Molecular FormulaC19H14FN3O3S
Molecular Weight383.40 g/mol
Exact Mass383.07
IUPAC Name9-(4-aminobenzoyl)-12-fluoro-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid
SMILESNc1ccc(C(=O)N2CCc3cc(C(=O)O)sc3-c3ncc(F)cc32)cc1
InChIInChI=1S/C19H14FN3O3S/c20-12-8-14-16(22-9-12)17-11(7-15(27-17)19(25)26)5-6-23(14)18(24)10-1-3-13(21)4-2-10/h1-4,7-9H,5-6,21H2,(H,25,26)
InChIKeyNGMSWJRPZFTEDO-UHFFFAOYSA-N
XLogP3.43
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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5-[4-[(3-Fluoropyridine-2-carbonyl)amino]phenyl]-3-[isopropyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
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5-[4-[(5-Fluoropyridine-3-carbonyl)amino]phenyl]-3-[isopropyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 49773268
4-[(3E)-2-oxo-5-phenyl-3-[(5-pyridin-3-ylthiophen-2-yl)methylidene]pyrrol-1-yl]benzoic acid
CID 172445124
1-(2-fluorophenyl)-5-hydroxy-7-(thiophen-2-yl)-6,7-dihydro-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 52996002
3-[[4-Phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]amino]pyridine-4-carboxylic acid
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5-[[4-Phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]amino]pyridine-2-carboxylic acid
CID 57612561
5-[3-[1-(2-Fluoro-4-hexylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid
CID 59202157
3-[5-(4-methylcyclohexyl)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
CID 67991204
5-[[4-Cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)thiophene-2-carbonyl]amino]pyridine-2-carboxylic acid
CID 71035801
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CID 71098898

Frequently Asked Questions

What is the IUPAC name of 9-(4-aminobenzoyl)-12-fluoro-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid?
The IUPAC name of 9-(4-aminobenzoyl)-12-fluoro-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid (CID 137384641) is 9-(4-aminobenzoyl)-12-fluoro-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid.
What is the SMILES notation for 9-(4-aminobenzoyl)-12-fluoro-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid?
The canonical SMILES for 9-(4-aminobenzoyl)-12-fluoro-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid is Nc1ccc(C(=O)N2CCc3cc(C(=O)O)sc3-c3ncc(F)cc32)cc1.
What is the InChIKey of 9-(4-aminobenzoyl)-12-fluoro-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid?
The InChIKey is NGMSWJRPZFTEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O3S/c20-12-8-14-16(22-9-12)17-11(7-15(27-17)19(25)26)5-6-23(14)18(24)10-1-3-13(21)4-2-10/h1-4,7-9H,5-6,21H2,(H,25,26).
What are the key properties of 9-(4-aminobenzoyl)-12-fluoro-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid?
9-(4-aminobenzoyl)-12-fluoro-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid has a molecular weight of 383.40 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-aminobenzoyl)-12-fluoro-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid is sourced from PubChem (CID 137384641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).