(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

C27H27ClN4O4S — CID 144636846

IUPAC(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
SMILES[H]/N=C/c1cc(/C=C/C(=O)NCC2Cc3cc(-c4ccc(C(C)=O)s4)cc(Cl)c3O2)c(=O)[nH]c1NC(C)C
InChIInChI=1S/C27H27ClN4O4S/c1-14(2)31-26-19(12-29)8-16(27(35)32-26)4-7-24(34)30-13-20-10-18-9-17(11-21(28)25(18)36-20)23-6-5-22(37-23)15(3)33/h4-9,11-12,14,20,29H,10,13H2,1-3H3,(H,30,34)(H2,31,32,35)/b7-4+,29-12+
InChIKeyFJPUPRXQYHSGBY-SCZBBWJWSA-N
MW539.06 g/mol
LogP4.91
Rot. Bonds9

About (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

(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 (PubChem CID 144636846) has the molecular formula C27H27ClN4O4S and a molecular weight of 539.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144636846
Molecular FormulaC27H27ClN4O4S
Molecular Weight539.06 g/mol
Exact Mass538.14
IUPAC Name(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
SMILES[H]/N=C/c1cc(/C=C/C(=O)NCC2Cc3cc(-c4ccc(C(C)=O)s4)cc(Cl)c3O2)c(=O)[nH]c1NC(C)C
InChIInChI=1S/C27H27ClN4O4S/c1-14(2)31-26-19(12-29)8-16(27(35)32-26)4-7-24(34)30-13-20-10-18-9-17(11-21(28)25(18)36-20)23-6-5-22(37-23)15(3)33/h4-9,11-12,14,20,29H,10,13H2,1-3H3,(H,30,34)(H2,31,32,35)/b7-4+,29-12+
InChIKeyFJPUPRXQYHSGBY-SCZBBWJWSA-N
XLogP4.91
TPSA124.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.06
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C/c1cc(/C=C/C(=O)NCC2Cc3cc(-c4ccc(C(C)=O)s4)cc(Cl)c3O2)c(=O)[nH]c1NC(C)C.
What is the InChIKey of (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?
The InChIKey is FJPUPRXQYHSGBY-SCZBBWJWSA-N. The full InChI is InChI=1S/C27H27ClN4O4S/c1-14(2)31-26-19(12-29)8-16(27(35)32-26)4-7-24(34)30-13-20-10-18-9-17(11-21(28)25(18)36-20)23-6-5-22(37-23)15(3)33/h4-9,11-12,14,20,29H,10,13H2,1-3H3,(H,30,34)(H2,31,32,35)/b7-4+,29-12+.
What are the key properties of (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?
(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 has a molecular weight of 539.06 g/mol, XLogP of 4.91, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144636846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).