N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H18N2O3S — CID 56509455

IUPACN-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1csc2c1CCCC2
InChIInChI=1S/C23H18N2O3S/c26-21(19-13-29-20-11-4-3-8-16(19)20)24-14-6-5-7-15(12-14)25-22(27)17-9-1-2-10-18(17)23(25)28/h1-2,5-7,9-10,12-13H,3-4,8,11H2,(H,24,26)
InChIKeyKKWNYETZBXHJCM-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.68
Rot. Bonds3

About N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 56509455) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID56509455
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC NameN-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1csc2c1CCCC2
InChIInChI=1S/C23H18N2O3S/c26-21(19-13-29-20-11-4-3-8-16(19)20)24-14-6-5-7-15(12-14)25-22(27)17-9-1-2-10-18(17)23(25)28/h1-2,5-7,9-10,12-13H,3-4,8,11H2,(H,24,26)
InChIKeyKKWNYETZBXHJCM-UHFFFAOYSA-N
XLogP4.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(Z)-2-phenylethenyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 34239469
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 56508446
N-(4-carbamoylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17015665
N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18863092
N-(3,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4248880
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-pyrrol-1-ylbenzamide
CID 56507056
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 56507438
2,4-dichloro-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-5-fluorobenzamide
CID 56506673
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 56507697
N-(4-chloro-3-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154852349
N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17172952
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-(trifluoromethylsulfanyl)benzamide
CID 56508199

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 56509455) is N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1csc2c1CCCC2.
What is the InChIKey of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KKWNYETZBXHJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S/c26-21(19-13-29-20-11-4-3-8-16(19)20)24-14-6-5-7-15(12-14)25-22(27)17-9-1-2-10-18(17)23(25)28/h1-2,5-7,9-10,12-13H,3-4,8,11H2,(H,24,26).
What are the key properties of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 56509455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).