4-[3-fluoro-5-[(1-propan-2-yltriazol-4-yl)carbamoyl]phenyl]-5-methylthiophene-2-carboxylic acid

C18H17FN4O3S — CID 170510851

IUPAC4-[3-fluoro-5-[(1-propan-2-yltriazol-4-yl)carbamoyl]phenyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1-c1cc(F)cc(C(=O)Nc2cn(C(C)C)nn2)c1
InChIInChI=1S/C18H17FN4O3S/c1-9(2)23-8-16(21-22-23)20-17(24)12-4-11(5-13(19)6-12)14-7-15(18(25)26)27-10(14)3/h4-9H,1-3H3,(H,20,24)(H,25,26)
InChIKeyZIDBTQNMUMLGNM-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.99
Rot. Bonds5

About 4-[3-fluoro-5-[(1-propan-2-yltriazol-4-yl)carbamoyl]phenyl]-5-methylthiophene-2-carboxylic acid

4-[3-fluoro-5-[(1-propan-2-yltriazol-4-yl)carbamoyl]phenyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 170510851) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-[3-fluoro-5-[(1-propan-2-yltriazol-4-yl)carbamoyl]phenyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-fluoro-5-[(1-propan-2-yltriazol-4-yl)carbamoyl]phenyl]-5-methylthiophene-2-carboxylic acid
PubChem CID170510851
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name4-[3-fluoro-5-[(1-propan-2-yltriazol-4-yl)carbamoyl]phenyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1-c1cc(F)cc(C(=O)Nc2cn(C(C)C)nn2)c1
InChIInChI=1S/C18H17FN4O3S/c1-9(2)23-8-16(21-22-23)20-17(24)12-4-11(5-13(19)6-12)14-7-15(18(25)26)27-10(14)3/h4-9H,1-3H3,(H,20,24)(H,25,26)
InChIKeyZIDBTQNMUMLGNM-UHFFFAOYSA-N
XLogP3.99
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-[(1-propan-2-yltriazol-4-yl)carbamoyl]phenyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[3-fluoro-5-[(1-propan-2-yltriazol-4-yl)carbamoyl]phenyl]-5-methylthiophene-2-carboxylic acid (CID 170510851) is 4-[3-fluoro-5-[(1-propan-2-yltriazol-4-yl)carbamoyl]phenyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[3-fluoro-5-[(1-propan-2-yltriazol-4-yl)carbamoyl]phenyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[3-fluoro-5-[(1-propan-2-yltriazol-4-yl)carbamoyl]phenyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1-c1cc(F)cc(C(=O)Nc2cn(C(C)C)nn2)c1.
What is the InChIKey of 4-[3-fluoro-5-[(1-propan-2-yltriazol-4-yl)carbamoyl]phenyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is ZIDBTQNMUMLGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c1-9(2)23-8-16(21-22-23)20-17(24)12-4-11(5-13(19)6-12)14-7-15(18(25)26)27-10(14)3/h4-9H,1-3H3,(H,20,24)(H,25,26).
What are the key properties of 4-[3-fluoro-5-[(1-propan-2-yltriazol-4-yl)carbamoyl]phenyl]-5-methylthiophene-2-carboxylic acid?
4-[3-fluoro-5-[(1-propan-2-yltriazol-4-yl)carbamoyl]phenyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 388.42 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-[(1-propan-2-yltriazol-4-yl)carbamoyl]phenyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 170510851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).