(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;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid

C46H42Cl2N6O7S2 — CID 158640962

IUPAC(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;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid
SMILESCC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CN)O3)s1.CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)s1.Nc1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C23H20ClN3O3S.C15H14ClNO2S.C8H8N2O2/c1-13(28)19-4-5-20(31-19)15-8-16-9-17(30-23(16)18(24)10-15)12-27-22(29)7-3-14-2-6-21(25)26-11-14;1-8(18)13-2-3-14(20-13)9-4-10-5-11(7-17)19-15(10)12(16)6-9;9-7-3-1-6(5-10-7)2-4-8(11)12/h2-8,10-11,17H,9,12H2,1H3,(H2,25,26)(H,27,29);2-4,6,11H,5,7,17H2,1H3;1-5H,(H2,9,10)(H,11,12)/b7-3+;;4-2+
InChIKeyIAJKYFIUFPXJQB-FCIROGFRSA-N
MW925.92 g/mol
LogP8.68
Rot. Bonds11

About (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;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid

(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;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid (PubChem CID 158640962) has the molecular formula C46H42Cl2N6O7S2 and a molecular weight of 925.92 g/mol. Its IUPAC name is (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;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(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;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid
PubChem CID158640962
Molecular FormulaC46H42Cl2N6O7S2
Molecular Weight925.92 g/mol
Exact Mass924.19
IUPAC Name(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;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid
SMILESCC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CN)O3)s1.CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)s1.Nc1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C23H20ClN3O3S.C15H14ClNO2S.C8H8N2O2/c1-13(28)19-4-5-20(31-19)15-8-16-9-17(30-23(16)18(24)10-15)12-27-22(29)7-3-14-2-6-21(25)26-11-14;1-8(18)13-2-3-14(20-13)9-4-10-5-11(7-17)19-15(10)12(16)6-9;9-7-3-1-6(5-10-7)2-4-8(11)12/h2-8,10-11,17H,9,12H2,1H3,(H2,25,26)(H,27,29);2-4,6,11H,5,7,17H2,1H3;1-5H,(H2,9,10)(H,11,12)/b7-3+;;4-2+
InChIKeyIAJKYFIUFPXJQB-FCIROGFRSA-N
XLogP8.68
TPSA222.84 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.92
LogP ≤ 58.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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-(6-amino-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid 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-(6-amino-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of (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;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid (CID 158640962) is (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;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (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;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (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;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid is CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CN)O3)s1.CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)s1.Nc1ccc(/C=C/C(=O)O)cn1.
What is the InChIKey of (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;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid?
The InChIKey is IAJKYFIUFPXJQB-FCIROGFRSA-N. The full InChI is InChI=1S/C23H20ClN3O3S.C15H14ClNO2S.C8H8N2O2/c1-13(28)19-4-5-20(31-19)15-8-16-9-17(30-23(16)18(24)10-15)12-27-22(29)7-3-14-2-6-21(25)26-11-14;1-8(18)13-2-3-14(20-13)9-4-10-5-11(7-17)19-15(10)12(16)6-9;9-7-3-1-6(5-10-7)2-4-8(11)12/h2-8,10-11,17H,9,12H2,1H3,(H2,25,26)(H,27,29);2-4,6,11H,5,7,17H2,1H3;1-5H,(H2,9,10)(H,11,12)/b7-3+;;4-2+.
What are the key properties of (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;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid?
(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;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid has a molecular weight of 925.92 g/mol, XLogP of 8.68, 11 rotatable bonds, 5 hydrogen bond donors, and 13 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-(6-amino-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 158640962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).