(2Z)-6-hydroxy-4-methyl-7-[(thiophen-2-ylmethylamino)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one;hydrochloride

C20H18ClNO3S2 — CID 75366639

IUPAC(2Z)-6-hydroxy-4-methyl-7-[(thiophen-2-ylmethylamino)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one;hydrochloride
SMILESCc1cc(O)c(CNCc2cccs2)c2c1C(=O)/C(=C/c1cccs1)O2.Cl
InChIInChI=1S/C20H17NO3S2.ClH/c1-12-8-16(22)15(11-21-10-14-5-3-7-26-14)20-18(12)19(23)17(24-20)9-13-4-2-6-25-13;/h2-9,21-22H,10-11H2,1H3;1H/b17-9-;
InChIKeyCKSPQNYABQAMKC-WPTDRQDKSA-N
MW419.96 g/mol
LogP5.15
Rot. Bonds5

About (2Z)-6-hydroxy-4-methyl-7-[(thiophen-2-ylmethylamino)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one;hydrochloride

(2Z)-6-hydroxy-4-methyl-7-[(thiophen-2-ylmethylamino)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one;hydrochloride (PubChem CID 75366639) has the molecular formula C20H18ClNO3S2 and a molecular weight of 419.96 g/mol. Its IUPAC name is (2Z)-6-hydroxy-4-methyl-7-[(thiophen-2-ylmethylamino)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one;hydrochloride.

Molecular Properties

Compound Name(2Z)-6-hydroxy-4-methyl-7-[(thiophen-2-ylmethylamino)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one;hydrochloride
PubChem CID75366639
Molecular FormulaC20H18ClNO3S2
Molecular Weight419.96 g/mol
Exact Mass419.04
IUPAC Name(2Z)-6-hydroxy-4-methyl-7-[(thiophen-2-ylmethylamino)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one;hydrochloride
SMILESCc1cc(O)c(CNCc2cccs2)c2c1C(=O)/C(=C/c1cccs1)O2.Cl
InChIInChI=1S/C20H17NO3S2.ClH/c1-12-8-16(22)15(11-21-10-14-5-3-7-26-14)20-18(12)19(23)17(24-20)9-13-4-2-6-25-13;/h2-9,21-22H,10-11H2,1H3;1H/b17-9-;
InChIKeyCKSPQNYABQAMKC-WPTDRQDKSA-N
XLogP5.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.96
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-6-hydroxy-4-methyl-7-[(thiophen-2-ylmethylamino)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one;hydrochloride?
The IUPAC name of (2Z)-6-hydroxy-4-methyl-7-[(thiophen-2-ylmethylamino)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one;hydrochloride (CID 75366639) is (2Z)-6-hydroxy-4-methyl-7-[(thiophen-2-ylmethylamino)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one;hydrochloride.
What is the SMILES notation for (2Z)-6-hydroxy-4-methyl-7-[(thiophen-2-ylmethylamino)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one;hydrochloride?
The canonical SMILES for (2Z)-6-hydroxy-4-methyl-7-[(thiophen-2-ylmethylamino)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one;hydrochloride is Cc1cc(O)c(CNCc2cccs2)c2c1C(=O)/C(=C/c1cccs1)O2.Cl.
What is the InChIKey of (2Z)-6-hydroxy-4-methyl-7-[(thiophen-2-ylmethylamino)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one;hydrochloride?
The InChIKey is CKSPQNYABQAMKC-WPTDRQDKSA-N. The full InChI is InChI=1S/C20H17NO3S2.ClH/c1-12-8-16(22)15(11-21-10-14-5-3-7-26-14)20-18(12)19(23)17(24-20)9-13-4-2-6-25-13;/h2-9,21-22H,10-11H2,1H3;1H/b17-9-;.
What are the key properties of (2Z)-6-hydroxy-4-methyl-7-[(thiophen-2-ylmethylamino)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one;hydrochloride?
(2Z)-6-hydroxy-4-methyl-7-[(thiophen-2-ylmethylamino)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one;hydrochloride has a molecular weight of 419.96 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-hydroxy-4-methyl-7-[(thiophen-2-ylmethylamino)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one;hydrochloride is sourced from PubChem (CID 75366639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).