ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-phenyliminothiophene-3-carboxylate

C32H27NO5S — CID 137022567

IUPACethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(OC)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C32H27NO5S/c1-3-37-32(35)29-30(34)28(39-31(29)33-25-11-5-4-6-12-25)19-21-14-16-26(27(18-21)36-2)38-20-22-13-15-23-9-7-8-10-24(23)17-22/h4-19,34H,3,20H2,1-2H3/b28-19-,33-31-
InChIKeyWVAIDFFASLMISE-VTFCSKLESA-N
MW537.64 g/mol
LogP7.62
Rot. Bonds8

About ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-phenyliminothiophene-3-carboxylate (PubChem CID 137022567) has the molecular formula C32H27NO5S and a molecular weight of 537.64 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-phenyliminothiophene-3-carboxylate
PubChem CID137022567
Molecular FormulaC32H27NO5S
Molecular Weight537.64 g/mol
Exact Mass537.16
IUPAC Nameethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(OC)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C32H27NO5S/c1-3-37-32(35)29-30(34)28(39-31(29)33-25-11-5-4-6-12-25)19-21-14-16-26(27(18-21)36-2)38-20-22-13-15-23-9-7-8-10-24(23)17-22/h4-19,34H,3,20H2,1-2H3/b28-19-,33-31-
InChIKeyWVAIDFFASLMISE-VTFCSKLESA-N
XLogP7.62
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-5-[[3-chloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121053
ethyl (5Z)-5-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121047
ethyl (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121165
ethyl 4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135422431
methyl (5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 146160793
ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135514945
ethyl (5E)-4-hydroxy-2-(4-methoxyphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135447652
ethyl (5Z)-4-hydroxy-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 137121010
ethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135432508
2-[2-ethoxy-4-[[4-ethoxycarbonyl-5-(4-ethylphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135537415
ethyl (5Z)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120445
ethyl 4-[[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6210416

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-phenyliminothiophene-3-carboxylate (CID 137022567) is ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(OC)c2)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-phenyliminothiophene-3-carboxylate?
The InChIKey is WVAIDFFASLMISE-VTFCSKLESA-N. The full InChI is InChI=1S/C32H27NO5S/c1-3-37-32(35)29-30(34)28(39-31(29)33-25-11-5-4-6-12-25)19-21-14-16-26(27(18-21)36-2)38-20-22-13-15-23-9-7-8-10-24(23)17-22/h4-19,34H,3,20H2,1-2H3/b28-19-,33-31-.
What are the key properties of ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-phenyliminothiophene-3-carboxylate?
ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-phenyliminothiophene-3-carboxylate has a molecular weight of 537.64 g/mol, XLogP of 7.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137022567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).