5-[4-[(5-fluoropyridine-3-carbonyl)amino]phenyl]-3-(propan-2-ylamino)thiophene-2-carboxylic acid

C20H18FN3O3S — CID 71098898

IUPAC5-[4-[(5-fluoropyridine-3-carbonyl)amino]phenyl]-3-(propan-2-ylamino)thiophene-2-carboxylic acid
SMILESCC(C)Nc1cc(-c2ccc(NC(=O)c3cncc(F)c3)cc2)sc1C(=O)O
InChIInChI=1S/C20H18FN3O3S/c1-11(2)23-16-8-17(28-18(16)20(26)27)12-3-5-15(6-4-12)24-19(25)13-7-14(21)10-22-9-13/h3-11,23H,1-2H3,(H,24,25)(H,26,27)
InChIKeyVAUZZJQQXSDSTK-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.72
Rot. Bonds6

About 5-[4-[(5-fluoropyridine-3-carbonyl)amino]phenyl]-3-(propan-2-ylamino)thiophene-2-carboxylic acid

5-[4-[(5-fluoropyridine-3-carbonyl)amino]phenyl]-3-(propan-2-ylamino)thiophene-2-carboxylic acid (PubChem CID 71098898) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 5-[4-[(5-fluoropyridine-3-carbonyl)amino]phenyl]-3-(propan-2-ylamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(5-fluoropyridine-3-carbonyl)amino]phenyl]-3-(propan-2-ylamino)thiophene-2-carboxylic acid
PubChem CID71098898
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name5-[4-[(5-fluoropyridine-3-carbonyl)amino]phenyl]-3-(propan-2-ylamino)thiophene-2-carboxylic acid
SMILESCC(C)Nc1cc(-c2ccc(NC(=O)c3cncc(F)c3)cc2)sc1C(=O)O
InChIInChI=1S/C20H18FN3O3S/c1-11(2)23-16-8-17(28-18(16)20(26)27)12-3-5-15(6-4-12)24-19(25)13-7-14(21)10-22-9-13/h3-11,23H,1-2H3,(H,24,25)(H,26,27)
InChIKeyVAUZZJQQXSDSTK-UHFFFAOYSA-N
XLogP4.72
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-fluoropyridine-3-carbonyl)amino]phenyl]-3-(propan-2-ylamino)thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-[(5-fluoropyridine-3-carbonyl)amino]phenyl]-3-(propan-2-ylamino)thiophene-2-carboxylic acid (CID 71098898) is 5-[4-[(5-fluoropyridine-3-carbonyl)amino]phenyl]-3-(propan-2-ylamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(5-fluoropyridine-3-carbonyl)amino]phenyl]-3-(propan-2-ylamino)thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-[(5-fluoropyridine-3-carbonyl)amino]phenyl]-3-(propan-2-ylamino)thiophene-2-carboxylic acid is CC(C)Nc1cc(-c2ccc(NC(=O)c3cncc(F)c3)cc2)sc1C(=O)O.
What is the InChIKey of 5-[4-[(5-fluoropyridine-3-carbonyl)amino]phenyl]-3-(propan-2-ylamino)thiophene-2-carboxylic acid?
The InChIKey is VAUZZJQQXSDSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-11(2)23-16-8-17(28-18(16)20(26)27)12-3-5-15(6-4-12)24-19(25)13-7-14(21)10-22-9-13/h3-11,23H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 5-[4-[(5-fluoropyridine-3-carbonyl)amino]phenyl]-3-(propan-2-ylamino)thiophene-2-carboxylic acid?
5-[4-[(5-fluoropyridine-3-carbonyl)amino]phenyl]-3-(propan-2-ylamino)thiophene-2-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-fluoropyridine-3-carbonyl)amino]phenyl]-3-(propan-2-ylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 71098898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).