4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-phenylthiophene-3-carboxamide

C25H20FN3O2S — CID 5059448

IUPAC4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-phenylthiophene-3-carboxamide
SMILESCc1ccccc1Nc1sc(C(=O)c2ccc(F)cc2)c(N)c1C(=O)Nc1ccccc1
InChIInChI=1S/C25H20FN3O2S/c1-15-7-5-6-10-19(15)29-25-20(24(31)28-18-8-3-2-4-9-18)21(27)23(32-25)22(30)16-11-13-17(26)14-12-16/h2-14,29H,27H2,1H3,(H,28,31)
InChIKeyWBGSJOYXTJLZPS-UHFFFAOYSA-N
MW445.52 g/mol
LogP6.00
Rot. Bonds6

About 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-phenylthiophene-3-carboxamide

4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-phenylthiophene-3-carboxamide (PubChem CID 5059448) has the molecular formula C25H20FN3O2S and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-phenylthiophene-3-carboxamide.

Molecular Properties

Compound Name4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-phenylthiophene-3-carboxamide
PubChem CID5059448
Molecular FormulaC25H20FN3O2S
Molecular Weight445.52 g/mol
Exact Mass445.13
IUPAC Name4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-phenylthiophene-3-carboxamide
SMILESCc1ccccc1Nc1sc(C(=O)c2ccc(F)cc2)c(N)c1C(=O)Nc1ccccc1
InChIInChI=1S/C25H20FN3O2S/c1-15-7-5-6-10-19(15)29-25-20(24(31)28-18-8-3-2-4-9-18)21(27)23(32-25)22(30)16-11-13-17(26)14-12-16/h2-14,29H,27H2,1H3,(H,28,31)
InChIKeyWBGSJOYXTJLZPS-UHFFFAOYSA-N
XLogP6.00
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-phenylthiophene-3-carboxamide?
The IUPAC name of 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-phenylthiophene-3-carboxamide (CID 5059448) is 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-phenylthiophene-3-carboxamide.
What is the SMILES notation for 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-phenylthiophene-3-carboxamide?
The canonical SMILES for 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-phenylthiophene-3-carboxamide is Cc1ccccc1Nc1sc(C(=O)c2ccc(F)cc2)c(N)c1C(=O)Nc1ccccc1.
What is the InChIKey of 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-phenylthiophene-3-carboxamide?
The InChIKey is WBGSJOYXTJLZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O2S/c1-15-7-5-6-10-19(15)29-25-20(24(31)28-18-8-3-2-4-9-18)21(27)23(32-25)22(30)16-11-13-17(26)14-12-16/h2-14,29H,27H2,1H3,(H,28,31).
What are the key properties of 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-phenylthiophene-3-carboxamide?
4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-phenylthiophene-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 6.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-phenylthiophene-3-carboxamide is sourced from PubChem (CID 5059448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).