4-amino-2-anilino-5-benzoyl-N-[4-(difluoromethylsulfanyl)phenyl]thiophene-3-carboxamide

C25H19F2N3O2S2 — CID 2394954

IUPAC4-amino-2-anilino-5-benzoyl-N-[4-(difluoromethylsulfanyl)phenyl]thiophene-3-carboxamide
SMILESNc1c(C(=O)c2ccccc2)sc(Nc2ccccc2)c1C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C25H19F2N3O2S2/c26-25(27)33-18-13-11-17(12-14-18)29-23(32)19-20(28)22(21(31)15-7-3-1-4-8-15)34-24(19)30-16-9-5-2-6-10-16/h1-14,25,30H,28H2,(H,29,32)
InChIKeyYAQKGKOEJWSWSQ-UHFFFAOYSA-N
MW495.58 g/mol
LogP6.87
Rot. Bonds8

About 4-amino-2-anilino-5-benzoyl-N-[4-(difluoromethylsulfanyl)phenyl]thiophene-3-carboxamide

4-amino-2-anilino-5-benzoyl-N-[4-(difluoromethylsulfanyl)phenyl]thiophene-3-carboxamide (PubChem CID 2394954) has the molecular formula C25H19F2N3O2S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is 4-amino-2-anilino-5-benzoyl-N-[4-(difluoromethylsulfanyl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name4-amino-2-anilino-5-benzoyl-N-[4-(difluoromethylsulfanyl)phenyl]thiophene-3-carboxamide
PubChem CID2394954
Molecular FormulaC25H19F2N3O2S2
Molecular Weight495.58 g/mol
Exact Mass495.09
IUPAC Name4-amino-2-anilino-5-benzoyl-N-[4-(difluoromethylsulfanyl)phenyl]thiophene-3-carboxamide
SMILESNc1c(C(=O)c2ccccc2)sc(Nc2ccccc2)c1C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C25H19F2N3O2S2/c26-25(27)33-18-13-11-17(12-14-18)29-23(32)19-20(28)22(21(31)15-7-3-1-4-8-15)34-24(19)30-16-9-5-2-6-10-16/h1-14,25,30H,28H2,(H,29,32)
InChIKeyYAQKGKOEJWSWSQ-UHFFFAOYSA-N
XLogP6.87
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-anilino-5-benzoyl-N-[4-(difluoromethylsulfanyl)phenyl]thiophene-3-carboxamide?
The IUPAC name of 4-amino-2-anilino-5-benzoyl-N-[4-(difluoromethylsulfanyl)phenyl]thiophene-3-carboxamide (CID 2394954) is 4-amino-2-anilino-5-benzoyl-N-[4-(difluoromethylsulfanyl)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 4-amino-2-anilino-5-benzoyl-N-[4-(difluoromethylsulfanyl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for 4-amino-2-anilino-5-benzoyl-N-[4-(difluoromethylsulfanyl)phenyl]thiophene-3-carboxamide is Nc1c(C(=O)c2ccccc2)sc(Nc2ccccc2)c1C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 4-amino-2-anilino-5-benzoyl-N-[4-(difluoromethylsulfanyl)phenyl]thiophene-3-carboxamide?
The InChIKey is YAQKGKOEJWSWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O2S2/c26-25(27)33-18-13-11-17(12-14-18)29-23(32)19-20(28)22(21(31)15-7-3-1-4-8-15)34-24(19)30-16-9-5-2-6-10-16/h1-14,25,30H,28H2,(H,29,32).
What are the key properties of 4-amino-2-anilino-5-benzoyl-N-[4-(difluoromethylsulfanyl)phenyl]thiophene-3-carboxamide?
4-amino-2-anilino-5-benzoyl-N-[4-(difluoromethylsulfanyl)phenyl]thiophene-3-carboxamide has a molecular weight of 495.58 g/mol, XLogP of 6.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-anilino-5-benzoyl-N-[4-(difluoromethylsulfanyl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 2394954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).