(6S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H26N2O4S — CID 98294072

IUPAC(6S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@H]1CCc2c(C(=O)NN3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3CC[C@@H]4O3)csc2C1
InChIInChI=1S/C21H26N2O4S/c1-21(2,3)10-4-5-11-12(9-28-15(11)8-10)18(24)22-23-19(25)16-13-6-7-14(27-13)17(16)20(23)26/h9-10,13-14,16-17H,4-8H2,1-3H3,(H,22,24)/t10-,13-,14-,16-,17-/m0/s1
InChIKeyPSXHFTHTVFDMEV-LAAFSLFASA-N
MW402.52 g/mol
LogP2.71
Rot. Bonds2

About (6S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 98294072) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (6S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID98294072
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name(6S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@H]1CCc2c(C(=O)NN3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3CC[C@@H]4O3)csc2C1
InChIInChI=1S/C21H26N2O4S/c1-21(2,3)10-4-5-11-12(9-28-15(11)8-10)18(24)22-23-19(25)16-13-6-7-14(27-13)17(16)20(23)26/h9-10,13-14,16-17H,4-8H2,1-3H3,(H,22,24)/t10-,13-,14-,16-,17-/m0/s1
InChIKeyPSXHFTHTVFDMEV-LAAFSLFASA-N
XLogP2.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

(6R)-N-[(3aR,4R,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124715814
6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride
CID 82341869
(6R)-6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5412450
6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6027827
N-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 100713962
N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 51427511
N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-propylthiophene-3-carboxamide
CID 98290262
N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-propylthiophene-3-carboxamide
CID 98290261
(6S)-6-tert-butyl-N-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 843958
(1S,2S,3R,4R)-3-[[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 51434071
6-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4595807
6-methyl-N-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2970282

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 98294072) is (6S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(C(=O)NN3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3CC[C@@H]4O3)csc2C1.
What is the InChIKey of (6S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is PSXHFTHTVFDMEV-LAAFSLFASA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-21(2,3)10-4-5-11-12(9-28-15(11)8-10)18(24)22-23-19(25)16-13-6-7-14(27-13)17(16)20(23)26/h9-10,13-14,16-17H,4-8H2,1-3H3,(H,22,24)/t10-,13-,14-,16-,17-/m0/s1.
What are the key properties of (6S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 98294072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).