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

C25H29N3O5S — CID 3344021

IUPAC2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCCNC(=O)c1c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2
InChIInChI=1S/C25H29N3O5S/c1-33-15-7-13-26-22(30)21-18-10-4-5-11-19(18)34-23(21)27-20(29)12-6-14-28-24(31)16-8-2-3-9-17(16)25(28)32/h2-3,8-9H,4-7,10-15H2,1H3,(H,26,30)(H,27,29)
InChIKeyMUNNFELVUAQDFS-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.41
Rot. Bonds10

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

2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3344021) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3344021
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCCNC(=O)c1c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2
InChIInChI=1S/C25H29N3O5S/c1-33-15-7-13-26-22(30)21-18-10-4-5-11-19(18)34-23(21)27-20(29)12-6-14-28-24(31)16-8-2-3-9-17(16)25(28)32/h2-3,8-9H,4-7,10-15H2,1H3,(H,26,30)(H,27,29)
InChIKeyMUNNFELVUAQDFS-UHFFFAOYSA-N
XLogP3.41
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
N-(3-methoxypropyl)-2-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55494815
2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3344024
methyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1308685
2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3345686
methyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1119547
4-(1,3-dioxoisoindol-2-yl)-N-[3-(methyliminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide
CID 143029455
2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 29497778
2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3351011
2-(3,3-dimethylbutanoylamino)-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55370916
N-(3-methoxypropyl)-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55539014
N-(3-methoxypropyl)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46632590

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3344021) is 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COCCCNC(=O)c1c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2.
What is the InChIKey of 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is MUNNFELVUAQDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-33-15-7-13-26-22(30)21-18-10-4-5-11-19(18)34-23(21)27-20(29)12-6-14-28-24(31)16-8-2-3-9-17(16)25(28)32/h2-3,8-9H,4-7,10-15H2,1H3,(H,26,30)(H,27,29).
What are the key properties of 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 483.59 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3344021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).