N-benzhydryl-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide

C25H21NO2S — CID 46900085

IUPACN-benzhydryl-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)c1ccc(-c2cccc(CO)c2)s1
InChIInChI=1S/C25H21NO2S/c27-17-18-8-7-13-21(16-18)22-14-15-23(29-22)25(28)26-24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-16,24,27H,17H2,(H,26,28)
InChIKeyMFVURJXQWWTYIK-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.43
Rot. Bonds6

About N-benzhydryl-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide

N-benzhydryl-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide (PubChem CID 46900085) has the molecular formula C25H21NO2S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-benzhydryl-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide
PubChem CID46900085
Molecular FormulaC25H21NO2S
Molecular Weight399.52 g/mol
Exact Mass399.13
IUPAC NameN-benzhydryl-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)c1ccc(-c2cccc(CO)c2)s1
InChIInChI=1S/C25H21NO2S/c27-17-18-8-7-13-21(16-18)22-14-15-23(29-22)25(28)26-24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-16,24,27H,17H2,(H,26,28)
InChIKeyMFVURJXQWWTYIK-UHFFFAOYSA-N
XLogP5.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-benzhydryl-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide (CID 46900085) is N-benzhydryl-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-benzhydryl-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-benzhydryl-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)c1ccc(-c2cccc(CO)c2)s1.
What is the InChIKey of N-benzhydryl-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide?
The InChIKey is MFVURJXQWWTYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2S/c27-17-18-8-7-13-21(16-18)22-14-15-23(29-22)25(28)26-24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-16,24,27H,17H2,(H,26,28).
What are the key properties of N-benzhydryl-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide?
N-benzhydryl-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 46900085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).