N-[2-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]thiophene-2-carboxamide

C20H15ClN2O3S — CID 2907341

IUPACN-[2-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1Cl)c1cccs1
InChIInChI=1S/C20H15ClN2O3S/c21-13-9-12(5-6-14(13)22-18(24)15-2-1-7-27-15)23-19(25)16-10-3-4-11(8-10)17(16)20(23)26/h1-7,9-11,16-17H,8H2,(H,22,24)
InChIKeyTXBZTQFGDQJAOS-UHFFFAOYSA-N
MW398.87 g/mol
LogP3.97
Rot. Bonds3

About N-[2-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]thiophene-2-carboxamide

N-[2-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]thiophene-2-carboxamide (PubChem CID 2907341) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is N-[2-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]thiophene-2-carboxamide
PubChem CID2907341
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC NameN-[2-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1Cl)c1cccs1
InChIInChI=1S/C20H15ClN2O3S/c21-13-9-12(5-6-14(13)22-18(24)15-2-1-7-27-15)23-19(25)16-10-3-4-11(8-10)17(16)20(23)26/h1-7,9-11,16-17H,8H2,(H,22,24)
InChIKeyTXBZTQFGDQJAOS-UHFFFAOYSA-N
XLogP3.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 53.97
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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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]thiophene-2-carboxamide (CID 2907341) is N-[2-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1Cl)c1cccs1.
What is the InChIKey of N-[2-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]thiophene-2-carboxamide?
The InChIKey is TXBZTQFGDQJAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c21-13-9-12(5-6-14(13)22-18(24)15-2-1-7-27-15)23-19(25)16-10-3-4-11(8-10)17(16)20(23)26/h1-7,9-11,16-17H,8H2,(H,22,24).
What are the key properties of N-[2-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]thiophene-2-carboxamide?
N-[2-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]thiophene-2-carboxamide has a molecular weight of 398.87 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 2907341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).