(Z)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide

C23H19ClN2O3S — CID 90196083

IUPAC(Z)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C\c2cccnc2)O3)s1
InChIInChI=1S/C23H19ClN2O3S/c1-14(27)20-5-6-21(30-20)16-9-17-10-18(29-23(17)19(24)11-16)13-26-22(28)7-4-15-3-2-8-25-12-15/h2-9,11-12,18H,10,13H2,1H3,(H,26,28)/b7-4-
InChIKeyZZVJWBCMPGWIDZ-DAXSKMNVSA-N
MW438.94 g/mol
LogP4.80
Rot. Bonds6

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

(Z)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 90196083) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is (Z)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID90196083
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC Name(Z)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C\c2cccnc2)O3)s1
InChIInChI=1S/C23H19ClN2O3S/c1-14(27)20-5-6-21(30-20)16-9-17-10-18(29-23(17)19(24)11-16)13-26-22(28)7-4-15-3-2-8-25-12-15/h2-9,11-12,18H,10,13H2,1H3,(H,26,28)/b7-4-
InChIKeyZZVJWBCMPGWIDZ-DAXSKMNVSA-N
XLogP4.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(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-(1,2-oxazol-5-yl)prop-2-enamide
CID 123366513
(E)-N-[[5-(5-acetylfuran-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
CID 90196056
N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]formamide;buta-1,3-diene;3-[(E)-prop-1-enyl]pyridine
CID 144636862
(E)-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-3-ylprop-2-enamide
CID 45230024
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
(2E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile
CID 159113228
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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (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) is (Z)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (Z)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (Z)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide is CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C\c2cccnc2)O3)s1.
What is the InChIKey of (Z)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is ZZVJWBCMPGWIDZ-DAXSKMNVSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c1-14(27)20-5-6-21(30-20)16-9-17-10-18(29-23(17)19(24)11-16)13-26-22(28)7-4-15-3-2-8-25-12-15/h2-9,11-12,18H,10,13H2,1H3,(H,26,28)/b7-4-.
What are the key properties of (Z)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
(Z)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 438.94 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 90196083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).