2-(6-methoxynaphthalen-2-yl)-N-[(E)-[4-[(E)-[2-(6-methoxynaphthalen-2-yl)propanoylhydrazinylidene]methyl]-2,5-bis(methylsulfanyl)thiophen-3-yl]methylideneamino]propanamide

C36H36N4O4S3 — CID 17389127

IUPAC2-(6-methoxynaphthalen-2-yl)-N-[(E)-[4-[(E)-[2-(6-methoxynaphthalen-2-yl)propanoylhydrazinylidene]methyl]-2,5-bis(methylsulfanyl)thiophen-3-yl]methylideneamino]propanamide
SMILESCOc1ccc2cc(C(C)C(=O)N/N=C/c3c(SC)sc(SC)c3/C=N/NC(=O)C(C)c3ccc4cc(OC)ccc4c3)ccc2c1
InChIInChI=1S/C36H36N4O4S3/c1-21(23-7-9-27-17-29(43-3)13-11-25(27)15-23)33(41)39-37-19-31-32(36(46-6)47-35(31)45-5)20-38-40-34(42)22(2)24-8-10-28-18-30(44-4)14-12-26(28)16-24/h7-22H,1-6H3,(H,39,41)(H,40,42)/b37-19+,38-20+
InChIKeyMEUVMYLFGUPQHN-RIOOQTRLSA-N
MW684.91 g/mol
LogP8.02
Rot. Bonds12

About 2-(6-methoxynaphthalen-2-yl)-N-[(E)-[4-[(E)-[2-(6-methoxynaphthalen-2-yl)propanoylhydrazinylidene]methyl]-2,5-bis(methylsulfanyl)thiophen-3-yl]methylideneamino]propanamide

2-(6-methoxynaphthalen-2-yl)-N-[(E)-[4-[(E)-[2-(6-methoxynaphthalen-2-yl)propanoylhydrazinylidene]methyl]-2,5-bis(methylsulfanyl)thiophen-3-yl]methylideneamino]propanamide (PubChem CID 17389127) has the molecular formula C36H36N4O4S3 and a molecular weight of 684.91 g/mol. Its IUPAC name is 2-(6-methoxynaphthalen-2-yl)-N-[(E)-[4-[(E)-[2-(6-methoxynaphthalen-2-yl)propanoylhydrazinylidene]methyl]-2,5-bis(methylsulfanyl)thiophen-3-yl]methylideneamino]propanamide.

Molecular Properties

Compound Name2-(6-methoxynaphthalen-2-yl)-N-[(E)-[4-[(E)-[2-(6-methoxynaphthalen-2-yl)propanoylhydrazinylidene]methyl]-2,5-bis(methylsulfanyl)thiophen-3-yl]methylideneamino]propanamide
PubChem CID17389127
Molecular FormulaC36H36N4O4S3
Molecular Weight684.91 g/mol
Exact Mass684.19
IUPAC Name2-(6-methoxynaphthalen-2-yl)-N-[(E)-[4-[(E)-[2-(6-methoxynaphthalen-2-yl)propanoylhydrazinylidene]methyl]-2,5-bis(methylsulfanyl)thiophen-3-yl]methylideneamino]propanamide
SMILESCOc1ccc2cc(C(C)C(=O)N/N=C/c3c(SC)sc(SC)c3/C=N/NC(=O)C(C)c3ccc4cc(OC)ccc4c3)ccc2c1
InChIInChI=1S/C36H36N4O4S3/c1-21(23-7-9-27-17-29(43-3)13-11-25(27)15-23)33(41)39-37-19-31-32(36(46-6)47-35(31)45-5)20-38-40-34(42)22(2)24-8-10-28-18-30(44-4)14-12-26(28)16-24/h7-22H,1-6H3,(H,39,41)(H,40,42)/b37-19+,38-20+
InChIKeyMEUVMYLFGUPQHN-RIOOQTRLSA-N
XLogP8.02
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.91
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 175678290
(2R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 136662783
(2S)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 175678405
2-(6-methoxynaphthalen-2-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide
CID 135606153
(2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 29039173
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 17389126
(2S)-N-hydroxy-2-(6-methoxynaphthalen-2-yl)propanamide
CID 92850098
(2R)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 136742633
(2R)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 135955331
(2S)-N-(2-methoxyethyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 9207324
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 75202299
(2S)-N-(2-hydroxypropyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 110901591

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxynaphthalen-2-yl)-N-[(E)-[4-[(E)-[2-(6-methoxynaphthalen-2-yl)propanoylhydrazinylidene]methyl]-2,5-bis(methylsulfanyl)thiophen-3-yl]methylideneamino]propanamide?
The IUPAC name of 2-(6-methoxynaphthalen-2-yl)-N-[(E)-[4-[(E)-[2-(6-methoxynaphthalen-2-yl)propanoylhydrazinylidene]methyl]-2,5-bis(methylsulfanyl)thiophen-3-yl]methylideneamino]propanamide (CID 17389127) is 2-(6-methoxynaphthalen-2-yl)-N-[(E)-[4-[(E)-[2-(6-methoxynaphthalen-2-yl)propanoylhydrazinylidene]methyl]-2,5-bis(methylsulfanyl)thiophen-3-yl]methylideneamino]propanamide.
What is the SMILES notation for 2-(6-methoxynaphthalen-2-yl)-N-[(E)-[4-[(E)-[2-(6-methoxynaphthalen-2-yl)propanoylhydrazinylidene]methyl]-2,5-bis(methylsulfanyl)thiophen-3-yl]methylideneamino]propanamide?
The canonical SMILES for 2-(6-methoxynaphthalen-2-yl)-N-[(E)-[4-[(E)-[2-(6-methoxynaphthalen-2-yl)propanoylhydrazinylidene]methyl]-2,5-bis(methylsulfanyl)thiophen-3-yl]methylideneamino]propanamide is COc1ccc2cc(C(C)C(=O)N/N=C/c3c(SC)sc(SC)c3/C=N/NC(=O)C(C)c3ccc4cc(OC)ccc4c3)ccc2c1.
What is the InChIKey of 2-(6-methoxynaphthalen-2-yl)-N-[(E)-[4-[(E)-[2-(6-methoxynaphthalen-2-yl)propanoylhydrazinylidene]methyl]-2,5-bis(methylsulfanyl)thiophen-3-yl]methylideneamino]propanamide?
The InChIKey is MEUVMYLFGUPQHN-RIOOQTRLSA-N. The full InChI is InChI=1S/C36H36N4O4S3/c1-21(23-7-9-27-17-29(43-3)13-11-25(27)15-23)33(41)39-37-19-31-32(36(46-6)47-35(31)45-5)20-38-40-34(42)22(2)24-8-10-28-18-30(44-4)14-12-26(28)16-24/h7-22H,1-6H3,(H,39,41)(H,40,42)/b37-19+,38-20+.
What are the key properties of 2-(6-methoxynaphthalen-2-yl)-N-[(E)-[4-[(E)-[2-(6-methoxynaphthalen-2-yl)propanoylhydrazinylidene]methyl]-2,5-bis(methylsulfanyl)thiophen-3-yl]methylideneamino]propanamide?
2-(6-methoxynaphthalen-2-yl)-N-[(E)-[4-[(E)-[2-(6-methoxynaphthalen-2-yl)propanoylhydrazinylidene]methyl]-2,5-bis(methylsulfanyl)thiophen-3-yl]methylideneamino]propanamide has a molecular weight of 684.91 g/mol, XLogP of 8.02, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxynaphthalen-2-yl)-N-[(E)-[4-[(E)-[2-(6-methoxynaphthalen-2-yl)propanoylhydrazinylidene]methyl]-2,5-bis(methylsulfanyl)thiophen-3-yl]methylideneamino]propanamide is sourced from PubChem (CID 17389127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).