N-[phenyl-(1-pyrrolidin-1-ylcyclobutyl)methyl]-1-benzothiophene-3-carboxamide

C24H26N2OS — CID 59197913

IUPACN-[phenyl-(1-pyrrolidin-1-ylcyclobutyl)methyl]-1-benzothiophene-3-carboxamide
SMILESO=C(NC(c1ccccc1)C1(N2CCCC2)CCC1)c1csc2ccccc12
InChIInChI=1S/C24H26N2OS/c27-23(20-17-28-21-12-5-4-11-19(20)21)25-22(18-9-2-1-3-10-18)24(13-8-14-24)26-15-6-7-16-26/h1-5,9-12,17,22H,6-8,13-16H2,(H,25,27)
InChIKeyCPVOTGLEAPJHDK-UHFFFAOYSA-N
MW390.55 g/mol
LogP5.39
Rot. Bonds5

About N-[phenyl-(1-pyrrolidin-1-ylcyclobutyl)methyl]-1-benzothiophene-3-carboxamide

N-[phenyl-(1-pyrrolidin-1-ylcyclobutyl)methyl]-1-benzothiophene-3-carboxamide (PubChem CID 59197913) has the molecular formula C24H26N2OS and a molecular weight of 390.55 g/mol. Its IUPAC name is N-[phenyl-(1-pyrrolidin-1-ylcyclobutyl)methyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[phenyl-(1-pyrrolidin-1-ylcyclobutyl)methyl]-1-benzothiophene-3-carboxamide
PubChem CID59197913
Molecular FormulaC24H26N2OS
Molecular Weight390.55 g/mol
Exact Mass390.18
IUPAC NameN-[phenyl-(1-pyrrolidin-1-ylcyclobutyl)methyl]-1-benzothiophene-3-carboxamide
SMILESO=C(NC(c1ccccc1)C1(N2CCCC2)CCC1)c1csc2ccccc12
InChIInChI=1S/C24H26N2OS/c27-23(20-17-28-21-12-5-4-11-19(20)21)25-22(18-9-2-1-3-10-18)24(13-8-14-24)26-15-6-7-16-26/h1-5,9-12,17,22H,6-8,13-16H2,(H,25,27)
InChIKeyCPVOTGLEAPJHDK-UHFFFAOYSA-N
XLogP5.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[phenyl-(1-pyrrolidin-1-ylcyclobutyl)methyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[phenyl-(1-pyrrolidin-1-ylcyclobutyl)methyl]-1-benzothiophene-3-carboxamide (CID 59197913) is N-[phenyl-(1-pyrrolidin-1-ylcyclobutyl)methyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[phenyl-(1-pyrrolidin-1-ylcyclobutyl)methyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[phenyl-(1-pyrrolidin-1-ylcyclobutyl)methyl]-1-benzothiophene-3-carboxamide is O=C(NC(c1ccccc1)C1(N2CCCC2)CCC1)c1csc2ccccc12.
What is the InChIKey of N-[phenyl-(1-pyrrolidin-1-ylcyclobutyl)methyl]-1-benzothiophene-3-carboxamide?
The InChIKey is CPVOTGLEAPJHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2OS/c27-23(20-17-28-21-12-5-4-11-19(20)21)25-22(18-9-2-1-3-10-18)24(13-8-14-24)26-15-6-7-16-26/h1-5,9-12,17,22H,6-8,13-16H2,(H,25,27).
What are the key properties of N-[phenyl-(1-pyrrolidin-1-ylcyclobutyl)methyl]-1-benzothiophene-3-carboxamide?
N-[phenyl-(1-pyrrolidin-1-ylcyclobutyl)methyl]-1-benzothiophene-3-carboxamide has a molecular weight of 390.55 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[phenyl-(1-pyrrolidin-1-ylcyclobutyl)methyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 59197913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).