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

C23H19ClN2O3S — CID 42211263

IUPAC(E)-N-[[(2S)-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)C[C@@H](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+/t18-/m0/s1
InChIKeyZZVJWBCMPGWIDZ-UKTKYZJWSA-N
MW438.94 g/mol
LogP4.80
Rot. Bonds6

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

(E)-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 42211263) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is (E)-N-[[(2S)-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(E)-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID42211263
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC Name(E)-N-[[(2S)-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)C[C@@H](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+/t18-/m0/s1
InChIKeyZZVJWBCMPGWIDZ-UKTKYZJWSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(2S)-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 (E)-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide (CID 42211263) is (E)-N-[[(2S)-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 (E)-N-[[(2S)-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 (E)-N-[[(2S)-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)C[C@@H](CNC(=O)/C=C/c2cccnc2)O3)s1.
What is the InChIKey of (E)-N-[[(2S)-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-UKTKYZJWSA-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+/t18-/m0/s1.
What are the key properties of (E)-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[[(2S)-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 (E)-N-[[(2S)-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 42211263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).