2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-cyclopropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C19H20N2O4S — CID 124718291

IUPAC2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-cyclopropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESO=C(NC1CC1)c1c(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)sc2c1CCC2
InChIInChI=1S/C19H20N2O4S/c22-16(20-8-4-5-8)13-9-2-1-3-12(9)26-19(13)21-17(23)14-10-6-7-11(25-10)15(14)18(21)24/h8,10-11,14-15H,1-7H2,(H,20,22)/t10-,11-,14-,15-/m1/s1
InChIKeyBEZSNKPYAQOTLM-YIKOMLBNSA-N
MW372.45 g/mol
LogP1.80
Rot. Bonds3

About 2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-cyclopropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-cyclopropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 124718291) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-cyclopropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-cyclopropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID124718291
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-cyclopropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESO=C(NC1CC1)c1c(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)sc2c1CCC2
InChIInChI=1S/C19H20N2O4S/c22-16(20-8-4-5-8)13-9-2-1-3-12(9)26-19(13)21-17(23)14-10-6-7-11(25-10)15(14)18(21)24/h8,10-11,14-15H,1-7H2,(H,20,22)/t10-,11-,14-,15-/m1/s1
InChIKeyBEZSNKPYAQOTLM-YIKOMLBNSA-N
XLogP1.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-cyclopropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide with MolForge

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Related Compounds

methyl 2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98273735
methyl 2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 98233742
methyl 2-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 7106430
(6R)-2-[(3aR,4R,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-cyclopropyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 98336729
2-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-benzyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 98300733
2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 98292847
3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17377131
(1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124715487
2-amino-N-cyclohexyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 843789
(1S,2R,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98300402
(1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124712654
(1S,2S,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27527005

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-cyclopropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-cyclopropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 124718291) is 2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-cyclopropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-cyclopropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-cyclopropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is O=C(NC1CC1)c1c(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)sc2c1CCC2.
What is the InChIKey of 2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-cyclopropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is BEZSNKPYAQOTLM-YIKOMLBNSA-N. The full InChI is InChI=1S/C19H20N2O4S/c22-16(20-8-4-5-8)13-9-2-1-3-12(9)26-19(13)21-17(23)14-10-6-7-11(25-10)15(14)18(21)24/h8,10-11,14-15H,1-7H2,(H,20,22)/t10-,11-,14-,15-/m1/s1.
What are the key properties of 2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-cyclopropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-cyclopropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 372.45 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-cyclopropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 124718291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).