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

C55H55Cl3N8O8S2 — CID 158783489

IUPAC(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;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-(methylamino)pyridine-3-carbaldehyde;(E)-3-[6-(methylamino)-3-pyridinyl]prop-2-enoic acid;hydrochloride
SMILESCC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CN)O3)s1.CNc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4ccc(C(C)=O)s4)cc(Cl)c3O2)cn1.CNc1ccc(/C=C/C(=O)O)cn1.CNc1ccc(C=O)cn1.Cl
InChIInChI=1S/C24H22ClN3O3S.C15H14ClNO2S.C9H10N2O2.C7H8N2O.ClH/c1-14(29)20-5-6-21(32-20)16-9-17-10-18(31-24(17)19(25)11-16)13-28-23(30)8-4-15-3-7-22(26-2)27-12-15;1-8(18)13-2-3-14(20-13)9-4-10-5-11(7-17)19-15(10)12(16)6-9;1-10-8-4-2-7(6-11-8)3-5-9(12)13;1-8-7-3-2-6(5-10)4-9-7;/h3-9,11-12,18H,10,13H2,1-2H3,(H,26,27)(H,28,30);2-4,6,11H,5,7,17H2,1H3;2-6H,1H3,(H,10,11)(H,12,13);2-5H,1H3,(H,8,9);1H/b8-4+;;5-3+;;
InChIKeyALCFBRKLSBTXFE-NDWYGZKRSA-N
MW1126.59 g/mol
LogP10.95
Rot. Bonds15

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

(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;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-(methylamino)pyridine-3-carbaldehyde;(E)-3-[6-(methylamino)-3-pyridinyl]prop-2-enoic acid;hydrochloride (PubChem CID 158783489) has the molecular formula C55H55Cl3N8O8S2 and a molecular weight of 1126.59 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-(methylamino)-3-pyridinyl]prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-(methylamino)pyridine-3-carbaldehyde;(E)-3-[6-(methylamino)-3-pyridinyl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(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;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-(methylamino)pyridine-3-carbaldehyde;(E)-3-[6-(methylamino)-3-pyridinyl]prop-2-enoic acid;hydrochloride
PubChem CID158783489
Molecular FormulaC55H55Cl3N8O8S2
Molecular Weight1126.59 g/mol
Exact Mass1124.26
IUPAC Name(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;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-(methylamino)pyridine-3-carbaldehyde;(E)-3-[6-(methylamino)-3-pyridinyl]prop-2-enoic acid;hydrochloride
SMILESCC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CN)O3)s1.CNc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4ccc(C(C)=O)s4)cc(Cl)c3O2)cn1.CNc1ccc(/C=C/C(=O)O)cn1.CNc1ccc(C=O)cn1.Cl
InChIInChI=1S/C24H22ClN3O3S.C15H14ClNO2S.C9H10N2O2.C7H8N2O.ClH/c1-14(29)20-5-6-21(32-20)16-9-17-10-18(31-24(17)19(25)11-16)13-28-23(30)8-4-15-3-7-22(26-2)27-12-15;1-8(18)13-2-3-14(20-13)9-4-10-5-11(7-17)19-15(10)12(16)6-9;1-10-8-4-2-7(6-11-8)3-5-9(12)13;1-8-7-3-2-6(5-10)4-9-7;/h3-9,11-12,18H,10,13H2,1-2H3,(H,26,27)(H,28,30);2-4,6,11H,5,7,17H2,1H3;2-6H,1H3,(H,10,11)(H,12,13);2-5H,1H3,(H,8,9);1H/b8-4+;;5-3+;;
InChIKeyALCFBRKLSBTXFE-NDWYGZKRSA-N
XLogP10.95
TPSA236.85 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001126.59
LogP ≤ 510.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[6-(methylamino)-3-pyridinyl]prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-(methylamino)pyridine-3-carbaldehyde;(E)-3-[6-(methylamino)-3-pyridinyl]prop-2-enoic acid;hydrochloride 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-(methylamino)-3-pyridinyl]prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-(methylamino)pyridine-3-carbaldehyde;(E)-3-[6-(methylamino)-3-pyridinyl]prop-2-enoic acid;hydrochloride?
The IUPAC name of (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;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-(methylamino)pyridine-3-carbaldehyde;(E)-3-[6-(methylamino)-3-pyridinyl]prop-2-enoic acid;hydrochloride (CID 158783489) is (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;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-(methylamino)pyridine-3-carbaldehyde;(E)-3-[6-(methylamino)-3-pyridinyl]prop-2-enoic acid;hydrochloride.
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-(methylamino)-3-pyridinyl]prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-(methylamino)pyridine-3-carbaldehyde;(E)-3-[6-(methylamino)-3-pyridinyl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for (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;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-(methylamino)pyridine-3-carbaldehyde;(E)-3-[6-(methylamino)-3-pyridinyl]prop-2-enoic acid;hydrochloride is CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CN)O3)s1.CNc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4ccc(C(C)=O)s4)cc(Cl)c3O2)cn1.CNc1ccc(/C=C/C(=O)O)cn1.CNc1ccc(C=O)cn1.Cl.
What is the InChIKey of (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;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-(methylamino)pyridine-3-carbaldehyde;(E)-3-[6-(methylamino)-3-pyridinyl]prop-2-enoic acid;hydrochloride?
The InChIKey is ALCFBRKLSBTXFE-NDWYGZKRSA-N. The full InChI is InChI=1S/C24H22ClN3O3S.C15H14ClNO2S.C9H10N2O2.C7H8N2O.ClH/c1-14(29)20-5-6-21(32-20)16-9-17-10-18(31-24(17)19(25)11-16)13-28-23(30)8-4-15-3-7-22(26-2)27-12-15;1-8(18)13-2-3-14(20-13)9-4-10-5-11(7-17)19-15(10)12(16)6-9;1-10-8-4-2-7(6-11-8)3-5-9(12)13;1-8-7-3-2-6(5-10)4-9-7;/h3-9,11-12,18H,10,13H2,1-2H3,(H,26,27)(H,28,30);2-4,6,11H,5,7,17H2,1H3;2-6H,1H3,(H,10,11)(H,12,13);2-5H,1H3,(H,8,9);1H/b8-4+;;5-3+;;.
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-(methylamino)-3-pyridinyl]prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-(methylamino)pyridine-3-carbaldehyde;(E)-3-[6-(methylamino)-3-pyridinyl]prop-2-enoic acid;hydrochloride?
(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;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-(methylamino)pyridine-3-carbaldehyde;(E)-3-[6-(methylamino)-3-pyridinyl]prop-2-enoic acid;hydrochloride has a molecular weight of 1126.59 g/mol, XLogP of 10.95, 15 rotatable bonds, 6 hydrogen bond donors, and 16 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-(methylamino)-3-pyridinyl]prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-(methylamino)pyridine-3-carbaldehyde;(E)-3-[6-(methylamino)-3-pyridinyl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 158783489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).