N-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylacetamide

C18H19ClN2O3S — CID 46807277

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylacetamide
SMILESCCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C18H19ClN2O3S/c1-2-20(8-12-5-6-13(19)25-12)14(22)9-21-17(23)15-10-3-4-11(7-10)16(15)18(21)24/h3-6,10-11,15-16H,2,7-9H2,1H3
InChIKeyLPYBXIVMVUMCDF-UHFFFAOYSA-N
MW378.88 g/mol
LogP2.56
Rot. Bonds5

About N-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylacetamide

N-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylacetamide (PubChem CID 46807277) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylacetamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylacetamide
PubChem CID46807277
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylacetamide
SMILESCCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C18H19ClN2O3S/c1-2-20(8-12-5-6-13(19)25-12)14(22)9-21-17(23)15-10-3-4-11(7-10)16(15)18(21)24/h3-6,10-11,15-16H,2,7-9H2,1H3
InChIKeyLPYBXIVMVUMCDF-UHFFFAOYSA-N
XLogP2.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 52.56
H-Bond Donors ≤ 50
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

2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethylacetamide
CID 98304279
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 8571722
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 51177344
N-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-N-ethylacetamide
CID 60721620
N-benzyl-N-butyl-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98182241
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide
CID 8986745
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(propan-2-ylamino)acetamide
CID 60683294
4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylcyclopent-2-ene-1-carboxamide
CID 79210713
N-[(5-chlorothiophen-2-yl)methyl]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-ethylacetamide
CID 8576710
N-[(5-chlorothiophen-2-yl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylacetamide
CID 55361145
4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylpentanamide;hydrochloride
CID 120559212
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3-[5-(2-methylcyclopropyl)furan-2-yl]propanamide
CID 55445854

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylacetamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylacetamide (CID 46807277) is N-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylacetamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylacetamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylacetamide is CCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylacetamide?
The InChIKey is LPYBXIVMVUMCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-2-20(8-12-5-6-13(19)25-12)14(22)9-21-17(23)15-10-3-4-11(7-10)16(15)18(21)24/h3-6,10-11,15-16H,2,7-9H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylacetamide?
N-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylacetamide has a molecular weight of 378.88 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylacetamide is sourced from PubChem (CID 46807277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).