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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Related Compounds

NEP inhibitor, 6l
CID 22418296
2-[(3-pyridinylcarbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 880938
(R)-3-(5-fluoro-4-(4-(pyridin-4-yl)phenyl)thiophene-2-carboxamido)-3-phenylpropanoic acid
CID 11442210
5-(3,3-Dimethyl-but-1-ynyl)-3-{(4-methyl-cyclohexanecarbonyl)-[1-(pyridine-3-carbonyl)-piperidin-4-yl]-amino}-thiophene-2-carboxylic acid
CID 58355826
Methyl 3-(2-(4-(pyridin-4-yl)phenyl)acetamido)thiophene-2-carboxylate
CID 52950113
2-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylthiophene-3-carboxylic acid
CID 72945365
3-(o-Tolylsulfonylamino)-5-(4-pyridyl)thiophene-2-carboxylic acid
CID 10292795
5-(4-Fluorophenyl)-3-(2-pyridylsulfonylamino)thiophene-2-carboxylic acid
CID 10339613
2-[[5-[(4-Fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoic acid
CID 46897449
3-[[5-[(4-Fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoic acid
CID 46897450
4-[[(6-Thiophen-2-ylpyridine-3-carbonyl)amino]methyl]benzoic acid
CID 54760398
5-Phenyl-3-(2-pyridylsulfonylamino)thiophene-2-carboxylic acid
CID 9946979

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).