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

C19H20N2O3S — CID 100713962

IUPACN-[(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
SMILESO=C(NN1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C=C[C@@H]2CC1)c1csc2c1CCCC2
InChIInChI=1S/C19H20N2O3S/c22-17(13-9-25-14-4-2-1-3-12(13)14)20-21-18(23)15-10-5-6-11(8-7-10)16(15)19(21)24/h5-6,9-11,15-16H,1-4,7-8H2,(H,20,22)/t10-,11-,15-,16-/m1/s1
InChIKeyZAXVJMCAJYSASA-HOJOPBEUSA-N
MW356.45 g/mol
LogP2.47
Rot. Bonds2

About 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

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 (PubChem CID 100713962) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID100713962
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC NameN-[(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
SMILESO=C(NN1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C=C[C@@H]2CC1)c1csc2c1CCCC2
InChIInChI=1S/C19H20N2O3S/c22-17(13-9-25-14-4-2-1-3-12(13)14)20-21-18(23)15-10-5-6-11(8-7-10)16(15)19(21)24/h5-6,9-11,15-16H,1-4,7-8H2,(H,20,22)/t10-,11-,15-,16-/m1/s1
InChIKeyZAXVJMCAJYSASA-HOJOPBEUSA-N
XLogP2.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(1,2,4-triazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2970229
(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
(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
N-(1-methylsulfonylpiperidin-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39999740
N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43394066
N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3240379
4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 13308348
N-(3-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43016539
4-(dimethylamino)-N-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide
CID 6735800
N-(6-hydroxyhexyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 103919597
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 79410367

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NN1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C=C[C@@H]2CC1)c1csc2c1CCCC2.
What is the InChIKey of 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?
The InChIKey is ZAXVJMCAJYSASA-HOJOPBEUSA-N. The full InChI is InChI=1S/C19H20N2O3S/c22-17(13-9-25-14-4-2-1-3-12(13)14)20-21-18(23)15-10-5-6-11(8-7-10)16(15)19(21)24/h5-6,9-11,15-16H,1-4,7-8H2,(H,20,22)/t10-,11-,15-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 356.45 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100713962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).