ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]thiophene-3-carboxylate

C33H27NO5S — CID 137022703

IUPACethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)S/C1=N\C(=O)c1ccc(C)cc1
InChIInChI=1S/C33H27NO5S/c1-3-38-33(37)29-30(35)28(40-32(29)34-31(36)24-15-11-21(2)12-16-24)19-22-13-17-26(18-14-22)39-20-25-9-6-8-23-7-4-5-10-27(23)25/h4-19,35H,3,20H2,1-2H3/b28-19-,34-32-
InChIKeyUZCUBKQOJVQXMM-VCJOUTAZSA-N
MW549.65 g/mol
LogP7.43
Rot. Bonds7

About ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]thiophene-3-carboxylate

ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]thiophene-3-carboxylate (PubChem CID 137022703) has the molecular formula C33H27NO5S and a molecular weight of 549.65 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]thiophene-3-carboxylate
PubChem CID137022703
Molecular FormulaC33H27NO5S
Molecular Weight549.65 g/mol
Exact Mass549.16
IUPAC Nameethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)S/C1=N\C(=O)c1ccc(C)cc1
InChIInChI=1S/C33H27NO5S/c1-3-38-33(37)29-30(35)28(40-32(29)34-31(36)24-15-11-21(2)12-16-24)19-22-13-17-26(18-14-22)39-20-25-9-6-8-23-7-4-5-10-27(23)25/h4-19,35H,3,20H2,1-2H3/b28-19-,34-32-
InChIKeyUZCUBKQOJVQXMM-VCJOUTAZSA-N
XLogP7.43
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022554
ethyl (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137023031
ethyl 2-benzoylimino-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135496725
ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-(naphthalen-1-ylmethylidene)thiophene-3-carboxylate
CID 137022679
ethyl (5Z)-2-benzoylimino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170437
ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135521866
ethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135524976
ethyl (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022863
ethyl (5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022883
ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022975
ethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022856
ethyl (5Z)-2-benzoylimino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170951

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]thiophene-3-carboxylate (CID 137022703) is ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]thiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)S/C1=N\C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]thiophene-3-carboxylate?
The InChIKey is UZCUBKQOJVQXMM-VCJOUTAZSA-N. The full InChI is InChI=1S/C33H27NO5S/c1-3-38-33(37)29-30(35)28(40-32(29)34-31(36)24-15-11-21(2)12-16-24)19-22-13-17-26(18-14-22)39-20-25-9-6-8-23-7-4-5-10-27(23)25/h4-19,35H,3,20H2,1-2H3/b28-19-,34-32-.
What are the key properties of ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]thiophene-3-carboxylate?
ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]thiophene-3-carboxylate has a molecular weight of 549.65 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 137022703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).