2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C27H27N3O5S — CID 3344026

IUPAC2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)C(C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H27N3O5S/c1-15(2)22(30-26(33)17-9-3-4-10-18(17)27(30)34)24(32)29-25-21(19-11-5-6-12-20(19)36-25)23(31)28-14-16-8-7-13-35-16/h3-4,7-10,13,15,22H,5-6,11-12,14H2,1-2H3,(H,28,31)(H,29,32)
InChIKeySMYUCSVHSBVIIG-UHFFFAOYSA-N
MW505.60 g/mol
LogP4.41
Rot. Bonds7

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

2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3344026) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3344026
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Name2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)C(C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H27N3O5S/c1-15(2)22(30-26(33)17-9-3-4-10-18(17)27(30)34)24(32)29-25-21(19-11-5-6-12-20(19)36-25)23(31)28-14-16-8-7-13-35-16/h3-4,7-10,13,15,22H,5-6,11-12,14H2,1-2H3,(H,28,31)(H,29,32)
InChIKeySMYUCSVHSBVIIG-UHFFFAOYSA-N
XLogP4.41
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1308440
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2787602
2-[2-(4-fluorophenoxy)propanoylamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2935296
N-(furan-2-ylmethyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2872021
(3R)-5-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27521468
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7940188
N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 43854735
N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135785494
6-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17377545
2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1281493
N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2924163
N-[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 2027873

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3344026) is 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)C(C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SMYUCSVHSBVIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-15(2)22(30-26(33)17-9-3-4-10-18(17)27(30)34)24(32)29-25-21(19-11-5-6-12-20(19)36-25)23(31)28-14-16-8-7-13-35-16/h3-4,7-10,13,15,22H,5-6,11-12,14H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3344026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).