2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C24H25N3O5S — CID 1304967

IUPAC2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCC2
InChIInChI=1S/C24H25N3O5S/c28-19(10-11-27-23(30)15-6-1-2-7-16(15)24(27)31)26-22-20(17-8-3-9-18(17)33-22)21(29)25-13-14-5-4-12-32-14/h1-2,6-7,14H,3-5,8-13H2,(H,25,29)(H,26,28)/t14-/m1/s1
InChIKeyHQZFEAHZYTVXRL-CQSZACIVSA-N
MW467.55 g/mol
LogP2.77
Rot. Bonds7

About 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 1304967) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID1304967
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCC2
InChIInChI=1S/C24H25N3O5S/c28-19(10-11-27-23(30)15-6-1-2-7-16(15)24(27)31)26-22-20(17-8-3-9-18(17)33-22)21(29)25-13-14-5-4-12-32-14/h1-2,6-7,14H,3-5,8-13H2,(H,25,29)(H,26,28)/t14-/m1/s1
InChIKeyHQZFEAHZYTVXRL-CQSZACIVSA-N
XLogP2.77
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.77
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-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3345686
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
methyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1119547
2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3344024
N-[[(2S)-oxolan-2-yl]methyl]-2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083251
methyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1308685
2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146542
N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2911324
2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3344021
2-[(3-methylbenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1033254
2-[(4-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2912562
5-(4-chlorophenyl)-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide
CID 42279395

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 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) is 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is O=C(CCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCC2.
What is the InChIKey of 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is HQZFEAHZYTVXRL-CQSZACIVSA-N. The full InChI is InChI=1S/C24H25N3O5S/c28-19(10-11-27-23(30)15-6-1-2-7-16(15)24(27)31)26-22-20(17-8-3-9-18(17)33-22)21(29)25-13-14-5-4-12-32-14/h1-2,6-7,14H,3-5,8-13H2,(H,25,29)(H,26,28)/t14-/m1/s1.
What are the key properties of 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 1304967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).