(2E)-2-[[2-[6-hydroxy-5-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-yl]-5-nitrophenyl]methylidene]-7-methyl-6,7-dihydro-1-benzothiophen-3-one

C34H24N4O4S2 — CID 142989887

IUPAC(2E)-2-[[2-[6-hydroxy-5-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-yl]-5-nitrophenyl]methylidene]-7-methyl-6,7-dihydro-1-benzothiophen-3-one
SMILESCc1ccc2nsnc2c1/N=C/c1c(O)ccc2cc(-c3ccc([N+](=O)[O-])cc3/C=C3/SC4=C(C=CCC4C)C3=O)ccc12
InChIInChI=1S/C34H24N4O4S2/c1-18-6-12-28-32(37-44-36-28)31(18)35-17-27-25-10-7-20(14-21(25)8-13-29(27)39)24-11-9-23(38(41)42)15-22(24)16-30-33(40)26-5-3-4-19(2)34(26)43-30/h3,5-17,19,39H,4H2,1-2H3/b30-16+,35-17+
InChIKeyFCWQNDVENLYJNB-DDGJEGIPSA-N
MW616.72 g/mol
LogP8.69
Rot. Bonds5

About (2E)-2-[[2-[6-hydroxy-5-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-yl]-5-nitrophenyl]methylidene]-7-methyl-6,7-dihydro-1-benzothiophen-3-one

(2E)-2-[[2-[6-hydroxy-5-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-yl]-5-nitrophenyl]methylidene]-7-methyl-6,7-dihydro-1-benzothiophen-3-one (PubChem CID 142989887) has the molecular formula C34H24N4O4S2 and a molecular weight of 616.72 g/mol. Its IUPAC name is (2E)-2-[[2-[6-hydroxy-5-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-yl]-5-nitrophenyl]methylidene]-7-methyl-6,7-dihydro-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2E)-2-[[2-[6-hydroxy-5-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-yl]-5-nitrophenyl]methylidene]-7-methyl-6,7-dihydro-1-benzothiophen-3-one
PubChem CID142989887
Molecular FormulaC34H24N4O4S2
Molecular Weight616.72 g/mol
Exact Mass616.12
IUPAC Name(2E)-2-[[2-[6-hydroxy-5-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-yl]-5-nitrophenyl]methylidene]-7-methyl-6,7-dihydro-1-benzothiophen-3-one
SMILESCc1ccc2nsnc2c1/N=C/c1c(O)ccc2cc(-c3ccc([N+](=O)[O-])cc3/C=C3/SC4=C(C=CCC4C)C3=O)ccc12
InChIInChI=1S/C34H24N4O4S2/c1-18-6-12-28-32(37-44-36-28)31(18)35-17-27-25-10-7-20(14-21(25)8-13-29(27)39)24-11-9-23(38(41)42)15-22(24)16-30-33(40)26-5-3-4-19(2)34(26)43-30/h3,5-17,19,39H,4H2,1-2H3/b30-16+,35-17+
InChIKeyFCWQNDVENLYJNB-DDGJEGIPSA-N
XLogP8.69
TPSA118.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-2-[[2-[6-hydroxy-5-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-yl]-5-nitrophenyl]methylidene]-7-methyl-6,7-dihydro-1-benzothiophen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[2-[6-hydroxy-5-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-yl]-5-nitrophenyl]methylidene]-7-methyl-6,7-dihydro-1-benzothiophen-3-one?
The IUPAC name of (2E)-2-[[2-[6-hydroxy-5-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-yl]-5-nitrophenyl]methylidene]-7-methyl-6,7-dihydro-1-benzothiophen-3-one (CID 142989887) is (2E)-2-[[2-[6-hydroxy-5-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-yl]-5-nitrophenyl]methylidene]-7-methyl-6,7-dihydro-1-benzothiophen-3-one.
What is the SMILES notation for (2E)-2-[[2-[6-hydroxy-5-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-yl]-5-nitrophenyl]methylidene]-7-methyl-6,7-dihydro-1-benzothiophen-3-one?
The canonical SMILES for (2E)-2-[[2-[6-hydroxy-5-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-yl]-5-nitrophenyl]methylidene]-7-methyl-6,7-dihydro-1-benzothiophen-3-one is Cc1ccc2nsnc2c1/N=C/c1c(O)ccc2cc(-c3ccc([N+](=O)[O-])cc3/C=C3/SC4=C(C=CCC4C)C3=O)ccc12.
What is the InChIKey of (2E)-2-[[2-[6-hydroxy-5-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-yl]-5-nitrophenyl]methylidene]-7-methyl-6,7-dihydro-1-benzothiophen-3-one?
The InChIKey is FCWQNDVENLYJNB-DDGJEGIPSA-N. The full InChI is InChI=1S/C34H24N4O4S2/c1-18-6-12-28-32(37-44-36-28)31(18)35-17-27-25-10-7-20(14-21(25)8-13-29(27)39)24-11-9-23(38(41)42)15-22(24)16-30-33(40)26-5-3-4-19(2)34(26)43-30/h3,5-17,19,39H,4H2,1-2H3/b30-16+,35-17+.
What are the key properties of (2E)-2-[[2-[6-hydroxy-5-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-yl]-5-nitrophenyl]methylidene]-7-methyl-6,7-dihydro-1-benzothiophen-3-one?
(2E)-2-[[2-[6-hydroxy-5-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-yl]-5-nitrophenyl]methylidene]-7-methyl-6,7-dihydro-1-benzothiophen-3-one has a molecular weight of 616.72 g/mol, XLogP of 8.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[2-[6-hydroxy-5-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-yl]-5-nitrophenyl]methylidene]-7-methyl-6,7-dihydro-1-benzothiophen-3-one is sourced from PubChem (CID 142989887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).