4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylic acid

C21H15FN4O3S — CID 71224649

IUPAC4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylic acid
SMILESNc1ncc(C(=O)O)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIInChI=1S/C21H15FN4O3S/c22-12-2-1-3-14(8-12)26-21(29)25-13-6-4-11(5-7-13)16-10-30-18-15(20(27)28)9-24-19(23)17(16)18/h1-10H,(H2,23,24)(H,27,28)(H2,25,26,29)
InChIKeyXPAINKHRTBVHMZ-UHFFFAOYSA-N
MW422.44 g/mol
LogP5.03
Rot. Bonds4

About 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylic acid

4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylic acid (PubChem CID 71224649) has the molecular formula C21H15FN4O3S and a molecular weight of 422.44 g/mol. Its IUPAC name is 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylic acid
PubChem CID71224649
Molecular FormulaC21H15FN4O3S
Molecular Weight422.44 g/mol
Exact Mass422.08
IUPAC Name4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylic acid
SMILESNc1ncc(C(=O)O)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIInChI=1S/C21H15FN4O3S/c22-12-2-1-3-14(8-12)26-21(29)25-13-6-4-11(5-7-13)16-10-30-18-15(20(27)28)9-24-19(23)17(16)18/h1-10H,(H2,23,24)(H,27,28)(H2,25,26,29)
InChIKeyXPAINKHRTBVHMZ-UHFFFAOYSA-N
XLogP5.03
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylic acid with MolForge

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Related Compounds

4-amino-N-methyl-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxamide
CID 18450846
4-[[5-(4-Methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 1189380
4-[[2-(5-Phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoic acid
CID 2458897
4-[(5-Phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid hydrochloride
CID 2921424
4-amino-N-[3-(diethylamino)propyl]-3-(4-{[(3-fluorophenyl)carbamoyl]amino}phenyl)thieno[3,2-c]pyridine-7-carboxamide
CID 49830366
US9868726, Example 18
CID 121267840
US9868726, Example 17
CID 121267842
US9868726, Example 8
CID 121267856
US9868726, Example 7
CID 121267864
US9868726, Example 16
CID 121267866
US9868726, Example 14
CID 121267869
US9868726, Example 10
CID 121267878

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylic acid?
The IUPAC name of 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylic acid (CID 71224649) is 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylic acid.
What is the SMILES notation for 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylic acid?
The canonical SMILES for 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylic acid is Nc1ncc(C(=O)O)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12.
What is the InChIKey of 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylic acid?
The InChIKey is XPAINKHRTBVHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O3S/c22-12-2-1-3-14(8-12)26-21(29)25-13-6-4-11(5-7-13)16-10-30-18-15(20(27)28)9-24-19(23)17(16)18/h1-10H,(H2,23,24)(H,27,28)(H2,25,26,29).
What are the key properties of 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylic acid?
4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylic acid has a molecular weight of 422.44 g/mol, XLogP of 5.03, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylic acid is sourced from PubChem (CID 71224649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).