N-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carboxamide

C18H20N2O3S — CID 98290399

IUPACN-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carboxamide
SMILESCC(C)=C1[C@H]2CC[C@H]1[C@@H]1C(=O)N(NC(=O)c3csc(C)c3)C(=O)[C@H]12
InChIInChI=1S/C18H20N2O3S/c1-8(2)13-11-4-5-12(13)15-14(11)17(22)20(18(15)23)19-16(21)10-6-9(3)24-7-10/h6-7,11-12,14-15H,4-5H2,1-3H3,(H,19,21)/t11-,12-,14+,15+/m1/s1
InChIKeyYABGFPUXSXGWCL-UXOAXIEHSA-N
MW344.44 g/mol
LogP2.68
Rot. Bonds2

About N-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carboxamide

N-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carboxamide (PubChem CID 98290399) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carboxamide
PubChem CID98290399
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carboxamide
SMILESCC(C)=C1[C@H]2CC[C@H]1[C@@H]1C(=O)N(NC(=O)c3csc(C)c3)C(=O)[C@H]12
InChIInChI=1S/C18H20N2O3S/c1-8(2)13-11-4-5-12(13)15-14(11)17(22)20(18(15)23)19-16(21)10-6-9(3)24-7-10/h6-7,11-12,14-15H,4-5H2,1-3H3,(H,19,21)/t11-,12-,14+,15+/m1/s1
InChIKeyYABGFPUXSXGWCL-UXOAXIEHSA-N
XLogP2.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.68
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'}

Analyze N-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carboxamide with MolForge

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Related Compounds

N-[(1S,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-propan-2-ylthiophene-3-carboxamide
CID 6571489
N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methylthiophene-3-carboxamide
CID 92527064
N-[(1R,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-propylthiophene-3-carboxamide
CID 98333984
N-[(1R,2S,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-propylthiophene-3-carboxamide
CID 100688665
N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methyl-4-phenylthiophene-3-carboxamide
CID 98336947
N-[(1R,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-ethoxybenzamide
CID 129438645
N-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]furan-2-carboxamide
CID 99720198
N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-ethylthiophene-3-carboxamide
CID 51569753
(2R)-2-(3,4-dimethylphenoxy)-N-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98289460
(2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98289459
N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-ethylthiophene-3-carboxamide
CID 98290393
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carboxamide?
The IUPAC name of N-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carboxamide (CID 98290399) is N-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carboxamide?
The canonical SMILES for N-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carboxamide is CC(C)=C1[C@H]2CC[C@H]1[C@@H]1C(=O)N(NC(=O)c3csc(C)c3)C(=O)[C@H]12.
What is the InChIKey of N-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carboxamide?
The InChIKey is YABGFPUXSXGWCL-UXOAXIEHSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-8(2)13-11-4-5-12(13)15-14(11)17(22)20(18(15)23)19-16(21)10-6-9(3)24-7-10/h6-7,11-12,14-15H,4-5H2,1-3H3,(H,19,21)/t11-,12-,14+,15+/m1/s1.
What are the key properties of N-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carboxamide?
N-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carboxamide is sourced from PubChem (CID 98290399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).