N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2-oxazol-5-yl)prop-2-enamide

C21H17ClN2O4S — CID 123366513

IUPACN-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2-oxazol-5-yl)prop-2-enamide
SMILESCC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)C=Cc2ccno2)O3)s1
InChIInChI=1S/C21H17ClN2O4S/c1-12(25)18-3-4-19(29-18)13-8-14-9-16(27-21(14)17(22)10-13)11-23-20(26)5-2-15-6-7-24-28-15/h2-8,10,16H,9,11H2,1H3,(H,23,26)
InChIKeyCCOGKVCUTKXVJV-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.39
Rot. Bonds6

About N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2-oxazol-5-yl)prop-2-enamide

N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2-oxazol-5-yl)prop-2-enamide (PubChem CID 123366513) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2-oxazol-5-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2-oxazol-5-yl)prop-2-enamide
PubChem CID123366513
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC NameN-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2-oxazol-5-yl)prop-2-enamide
SMILESCC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)C=Cc2ccno2)O3)s1
InChIInChI=1S/C21H17ClN2O4S/c1-12(25)18-3-4-19(29-18)13-8-14-9-16(27-21(14)17(22)10-13)11-23-20(26)5-2-15-6-7-24-28-15/h2-8,10,16H,9,11H2,1H3,(H,23,26)
InChIKeyCCOGKVCUTKXVJV-UHFFFAOYSA-N
XLogP4.39
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2-oxazol-5-yl)prop-2-enamide with MolForge

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Related Compounds

(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1,2-oxazol-5-yl)pent-1-en-3-one
CID 160888801
(Z)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
CID 90196083
(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide
CID 90190831
(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[6-(methylamino)-3-pyridinyl]prop-2-enamide
CID 90195990
N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide
CID 123726850
N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide
CID 45174488
3-acetamido-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42366963
1-[5-(7-chloro-2-ethyl-2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]ethanone
CID 144636773
(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[5-methanimidoyl-2-oxo-6-(propan-2-ylamino)-1H-pyridin-3-yl]prop-2-enamide
CID 144636846
N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 26316399
(1R,2S,4R)-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42164147
(E)-N-[[5-(5-acetylfuran-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide
CID 90196086

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2-oxazol-5-yl)prop-2-enamide?
The IUPAC name of N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2-oxazol-5-yl)prop-2-enamide (CID 123366513) is N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2-oxazol-5-yl)prop-2-enamide.
What is the SMILES notation for N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2-oxazol-5-yl)prop-2-enamide?
The canonical SMILES for N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2-oxazol-5-yl)prop-2-enamide is CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)C=Cc2ccno2)O3)s1.
What is the InChIKey of N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2-oxazol-5-yl)prop-2-enamide?
The InChIKey is CCOGKVCUTKXVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c1-12(25)18-3-4-19(29-18)13-8-14-9-16(27-21(14)17(22)10-13)11-23-20(26)5-2-15-6-7-24-28-15/h2-8,10,16H,9,11H2,1H3,(H,23,26).
What are the key properties of N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2-oxazol-5-yl)prop-2-enamide?
N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2-oxazol-5-yl)prop-2-enamide has a molecular weight of 428.90 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2-oxazol-5-yl)prop-2-enamide is sourced from PubChem (CID 123366513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).