N-[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-methylphenyl]thiophene-2-carboxamide

C21H18N2O3S — CID 1313211

IUPACN-[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-methylphenyl]thiophene-2-carboxamide
SMILESCc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)ccc1NC(=O)c1cccs1
InChIInChI=1S/C21H18N2O3S/c1-11-9-14(6-7-15(11)22-19(24)16-3-2-8-27-16)23-20(25)17-12-4-5-13(10-12)18(17)21(23)26/h2-9,12-13,17-18H,10H2,1H3,(H,22,24)/t12-,13+,17+,18-
InChIKeyCNQOXUFZGNKQCS-VUWOVVPOSA-N
MW378.45 g/mol
LogP3.62
Rot. Bonds3

About N-[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-methylphenyl]thiophene-2-carboxamide

N-[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-methylphenyl]thiophene-2-carboxamide (PubChem CID 1313211) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-methylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-methylphenyl]thiophene-2-carboxamide
PubChem CID1313211
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC NameN-[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-methylphenyl]thiophene-2-carboxamide
SMILESCc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)ccc1NC(=O)c1cccs1
InChIInChI=1S/C21H18N2O3S/c1-11-9-14(6-7-15(11)22-19(24)16-3-2-8-27-16)23-20(25)17-12-4-5-13(10-12)18(17)21(23)26/h2-9,12-13,17-18H,10H2,1H3,(H,22,24)/t12-,13+,17+,18-
InChIKeyCNQOXUFZGNKQCS-VUWOVVPOSA-N
XLogP3.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.62
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-[4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-methylphenyl]thiophene-2-carboxamide
CID 23350553
(1R,2S,3R,4S)-3-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11903009
4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3242877
N-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorophenyl]thiophene-2-carboxamide
CID 2226735
N-(2,3-dimethylphenyl)-3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 11947183
N-(2,3-dimethylphenyl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 21176059
(1R,2R,6S,7R)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23376421
3-methyl-4-(thiophene-2-carbonylamino)benzoate
CID 6978677
N-[3-[(2-methyl-4-pyrrolidin-1-ylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 46563897
N-(5-chloro-2-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide
CID 2924851
N-(2,6-dimethylphenyl)-4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7409758
N-[2-chloro-5-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide
CID 22575108

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-methylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-methylphenyl]thiophene-2-carboxamide (CID 1313211) is N-[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-methylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-methylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-methylphenyl]thiophene-2-carboxamide is Cc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)ccc1NC(=O)c1cccs1.
What is the InChIKey of N-[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-methylphenyl]thiophene-2-carboxamide?
The InChIKey is CNQOXUFZGNKQCS-VUWOVVPOSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-11-9-14(6-7-15(11)22-19(24)16-3-2-8-27-16)23-20(25)17-12-4-5-13(10-12)18(17)21(23)26/h2-9,12-13,17-18H,10H2,1H3,(H,22,24)/t12-,13+,17+,18-.
What are the key properties of N-[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-methylphenyl]thiophene-2-carboxamide?
N-[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-methylphenyl]thiophene-2-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-methylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 1313211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).