4-(1,3-dioxoisoindol-2-yl)-N-[3-(methyliminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide

C22H23N3O3S — CID 143029455

IUPAC4-(1,3-dioxoisoindol-2-yl)-N-[3-(methyliminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide
SMILESC/N=C/c1c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2
InChIInChI=1S/C22H23N3O3S/c1-23-13-17-14-7-4-5-10-18(14)29-20(17)24-19(26)11-6-12-25-21(27)15-8-2-3-9-16(15)22(25)28/h2-3,8-9,13H,4-7,10-12H2,1H3,(H,24,26)/b23-13+
InChIKeyFIAJWNPOFOSRRU-YDZHTSKRSA-N
MW409.51 g/mol
LogP3.69
Rot. Bonds6

About 4-(1,3-dioxoisoindol-2-yl)-N-[3-(methyliminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide

4-(1,3-dioxoisoindol-2-yl)-N-[3-(methyliminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide (PubChem CID 143029455) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[3-(methyliminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-N-[3-(methyliminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide
PubChem CID143029455
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-N-[3-(methyliminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide
SMILESC/N=C/c1c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2
InChIInChI=1S/C22H23N3O3S/c1-23-13-17-14-7-4-5-10-18(14)29-20(17)24-19(26)11-6-12-25-21(27)15-8-2-3-9-16(15)22(25)28/h2-3,8-9,13H,4-7,10-12H2,1H3,(H,24,26)/b23-13+
InChIKeyFIAJWNPOFOSRRU-YDZHTSKRSA-N
XLogP3.69
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3344024
2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3344021
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-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3344023
methyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1119547
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
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
N-(3-methoxypropyl)-2-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55494815
N-(4-acetylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2303121
(1,3-dioxoisoindol-2-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4654393
4-(1,3-dioxoisoindol-2-yl)-N-piperidin-1-ylbutanamide
CID 9271276

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[3-(methyliminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[3-(methyliminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide (CID 143029455) is 4-(1,3-dioxoisoindol-2-yl)-N-[3-(methyliminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-[3-(methyliminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[3-(methyliminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide is C/N=C/c1c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-[3-(methyliminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide?
The InChIKey is FIAJWNPOFOSRRU-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-23-13-17-14-7-4-5-10-18(14)29-20(17)24-19(26)11-6-12-25-21(27)15-8-2-3-9-16(15)22(25)28/h2-3,8-9,13H,4-7,10-12H2,1H3,(H,24,26)/b23-13+.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-[3-(methyliminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide?
4-(1,3-dioxoisoindol-2-yl)-N-[3-(methyliminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide has a molecular weight of 409.51 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-N-[3-(methyliminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide is sourced from PubChem (CID 143029455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).