ethyl (5Z)-4-hydroxy-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-phenyliminothiophene-3-carboxylate

C25H21NO4S — CID 137121010

IUPACethyl (5Z)-4-hydroxy-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2c(OC)ccc3ccccc23)S/C1=N\c1ccccc1
InChIInChI=1S/C25H21NO4S/c1-3-30-25(28)22-23(27)21(31-24(22)26-17-10-5-4-6-11-17)15-19-18-12-8-7-9-16(18)13-14-20(19)29-2/h4-15,27H,3H2,1-2H3/b21-15-,26-24-
InChIKeyYSKIDPNKFCVYES-BNUIPMERSA-N
MW431.51 g/mol
LogP6.04
Rot. Bonds5

About ethyl (5Z)-4-hydroxy-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-4-hydroxy-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-phenyliminothiophene-3-carboxylate (PubChem CID 137121010) has the molecular formula C25H21NO4S and a molecular weight of 431.51 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-4-hydroxy-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-phenyliminothiophene-3-carboxylate
PubChem CID137121010
Molecular FormulaC25H21NO4S
Molecular Weight431.51 g/mol
Exact Mass431.12
IUPAC Nameethyl (5Z)-4-hydroxy-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2c(OC)ccc3ccccc23)S/C1=N\c1ccccc1
InChIInChI=1S/C25H21NO4S/c1-3-30-25(28)22-23(27)21(31-24(22)26-17-10-5-4-6-11-17)15-19-18-12-8-7-9-16(18)13-14-20(19)29-2/h4-15,27H,3H2,1-2H3/b21-15-,26-24-
InChIKeyYSKIDPNKFCVYES-BNUIPMERSA-N
XLogP6.04
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 56.04
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 (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135940328
ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-phenyliminothiophene-3-carboxylate
CID 137022567
ethyl 4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135460041
ethyl (5E)-4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135451751
ethyl (5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120918
ethyl (5Z)-2-butanoylimino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137085995
ethyl (5Z)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120718
ethyl (5Z)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121033
ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135940335
ethyl (5E)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135578246
ethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135408133
ethyl 4-hydroxy-2-phenylimino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 135435532

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-4-hydroxy-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-4-hydroxy-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-phenyliminothiophene-3-carboxylate (CID 137121010) is ethyl (5Z)-4-hydroxy-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-4-hydroxy-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-4-hydroxy-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2c(OC)ccc3ccccc23)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5Z)-4-hydroxy-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The InChIKey is YSKIDPNKFCVYES-BNUIPMERSA-N. The full InChI is InChI=1S/C25H21NO4S/c1-3-30-25(28)22-23(27)21(31-24(22)26-17-10-5-4-6-11-17)15-19-18-12-8-7-9-16(18)13-14-20(19)29-2/h4-15,27H,3H2,1-2H3/b21-15-,26-24-.
What are the key properties of ethyl (5Z)-4-hydroxy-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-phenyliminothiophene-3-carboxylate?
ethyl (5Z)-4-hydroxy-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-phenyliminothiophene-3-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-4-hydroxy-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137121010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).