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

C25H29N3O4S — CID 3344024

IUPAC2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCNC(=O)c1c(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2
InChIInChI=1S/C25H29N3O4S/c1-2-26-22(30)21-18-12-7-8-13-19(18)33-23(21)27-20(29)14-4-3-9-15-28-24(31)16-10-5-6-11-17(16)25(28)32/h5-6,10-11H,2-4,7-9,12-15H2,1H3,(H,26,30)(H,27,29)
InChIKeyIIIUNKUYPBMHSI-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.17
Rot. Bonds9

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

2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3344024) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3344024
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCNC(=O)c1c(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2
InChIInChI=1S/C25H29N3O4S/c1-2-26-22(30)21-18-12-7-8-13-19(18)33-23(21)27-20(29)14-4-3-9-15-28-24(31)16-10-5-6-11-17(16)25(28)32/h5-6,10-11H,2-4,7-9,12-15H2,1H3,(H,26,30)(H,27,29)
InChIKeyIIIUNKUYPBMHSI-UHFFFAOYSA-N
XLogP4.17
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3344023
2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3344021
2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3345686
2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3351011
methyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1308685
4-(1,3-dioxoisoindol-2-yl)-N-[3-(methyliminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide
CID 143029455
methyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1119547
N-(3-methoxypropyl)-2-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55494815
2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1304967
2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1308440
2-[(2-bromobenzoyl)amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1120928
(1,3-dioxoisoindol-2-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4654393

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3344024) is 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCNC(=O)c1c(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2.
What is the InChIKey of 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is IIIUNKUYPBMHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-2-26-22(30)21-18-12-7-8-13-19(18)33-23(21)27-20(29)14-4-3-9-15-28-24(31)16-10-5-6-11-17(16)25(28)32/h5-6,10-11H,2-4,7-9,12-15H2,1H3,(H,26,30)(H,27,29).
What are the key properties of 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 467.59 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3344024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).