(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

C22H26N2O4S — CID 98336729

IUPAC(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
SMILESCC[C@@H]1CCc2c(sc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3CC[C@H]4O3)c2C(=O)NC2CC2)C1
InChIInChI=1S/C22H26N2O4S/c1-2-10-3-6-12-15(9-10)29-22(16(12)19(25)23-11-4-5-11)24-20(26)17-13-7-8-14(28-13)18(17)21(24)27/h10-11,13-14,17-18H,2-9H2,1H3,(H,23,25)/t10-,13-,14-,17+,18+/m1/s1
InChIKeyBHLXJTSIEIHJMO-FGPYWETDSA-N
MW414.53 g/mol
LogP2.82
Rot. Bonds4

About (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

(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 (PubChem CID 98336729) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98336729
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(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
SMILESCC[C@@H]1CCc2c(sc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3CC[C@H]4O3)c2C(=O)NC2CC2)C1
InChIInChI=1S/C22H26N2O4S/c1-2-10-3-6-12-15(9-10)29-22(16(12)19(25)23-11-4-5-11)24-20(26)17-13-7-8-14(28-13)18(17)21(24)27/h10-11,13-14,17-18H,2-9H2,1H3,(H,23,25)/t10-,13-,14-,17+,18+/m1/s1
InChIKeyBHLXJTSIEIHJMO-FGPYWETDSA-N
XLogP2.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
ethyl (6S)-2-[(3aS,4R,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98337764
ethyl (6R)-2-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98307637
(1R,6R)-6-[[(6R)-3-(cyclopropylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 124713050
(1S,6S)-6-[[(6R)-3-(cyclopropylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27525272
(1S,6R)-6-[[(6S)-3-(cyclopropylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27525270
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
(1R,2R,3R,4S)-3-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27521673
methyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5113019

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1CCc2c(sc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3CC[C@H]4O3)c2C(=O)NC2CC2)C1.
What is the InChIKey of (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?
The InChIKey is BHLXJTSIEIHJMO-FGPYWETDSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-2-10-3-6-12-15(9-10)29-22(16(12)19(25)23-11-4-5-11)24-20(26)17-13-7-8-14(28-13)18(17)21(24)27/h10-11,13-14,17-18H,2-9H2,1H3,(H,23,25)/t10-,13-,14-,17+,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.53 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98336729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).