5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(triazol-1-yl)phenyl]thiophene-2-carboxamide

C21H15ClFN5O2S — CID 112845506

IUPAC5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(triazol-1-yl)phenyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)Nc1ccccc1-n1ccnn1
InChIInChI=1S/C21H15ClFN5O2S/c1-12-10-18(26-20(29)14-7-6-13(23)11-15(14)22)31-19(12)21(30)25-16-4-2-3-5-17(16)28-9-8-24-27-28/h2-11H,1H3,(H,25,30)(H,26,29)
InChIKeyFMLFCSZWKZAJBC-UHFFFAOYSA-N
MW455.90 g/mol
LogP4.93
Rot. Bonds5

About 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(triazol-1-yl)phenyl]thiophene-2-carboxamide

5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(triazol-1-yl)phenyl]thiophene-2-carboxamide (PubChem CID 112845506) has the molecular formula C21H15ClFN5O2S and a molecular weight of 455.90 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(triazol-1-yl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(triazol-1-yl)phenyl]thiophene-2-carboxamide
PubChem CID112845506
Molecular FormulaC21H15ClFN5O2S
Molecular Weight455.90 g/mol
Exact Mass455.06
IUPAC Name5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(triazol-1-yl)phenyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)Nc1ccccc1-n1ccnn1
InChIInChI=1S/C21H15ClFN5O2S/c1-12-10-18(26-20(29)14-7-6-13(23)11-15(14)22)31-19(12)21(30)25-16-4-2-3-5-17(16)28-9-8-24-27-28/h2-11H,1H3,(H,25,30)(H,26,29)
InChIKeyFMLFCSZWKZAJBC-UHFFFAOYSA-N
XLogP4.93
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(triazol-1-yl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(triazol-1-yl)phenyl]thiophene-2-carboxamide (CID 112845506) is 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(triazol-1-yl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(triazol-1-yl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(triazol-1-yl)phenyl]thiophene-2-carboxamide is Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)Nc1ccccc1-n1ccnn1.
What is the InChIKey of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(triazol-1-yl)phenyl]thiophene-2-carboxamide?
The InChIKey is FMLFCSZWKZAJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5O2S/c1-12-10-18(26-20(29)14-7-6-13(23)11-15(14)22)31-19(12)21(30)25-16-4-2-3-5-17(16)28-9-8-24-27-28/h2-11H,1H3,(H,25,30)(H,26,29).
What are the key properties of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(triazol-1-yl)phenyl]thiophene-2-carboxamide?
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(triazol-1-yl)phenyl]thiophene-2-carboxamide has a molecular weight of 455.90 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(triazol-1-yl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 112845506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).