ethyl (5Z)-5-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate;hydrochloride

C28H35ClN2O8S — CID 170902122

IUPACethyl (5Z)-5-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCCOCCOCCOCCN)c(O)c2)S/C1=N\c1ccccc1.Cl
InChIInChI=1S/C28H34N2O8S.ClH/c1-2-37-28(33)25-26(32)24(39-27(25)30-21-6-4-3-5-7-21)19-20-8-9-23(22(31)18-20)38-17-16-36-15-14-35-13-12-34-11-10-29;/h3-9,18-19,31-32H,2,10-17,29H2,1H3;1H/b24-19-,30-27-;
InChIKeyPHXUEFHGEDYYLO-OXRXMPPESA-N
MW595.11 g/mol
LogP4.39
Rot. Bonds16

About ethyl (5Z)-5-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate;hydrochloride

ethyl (5Z)-5-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate;hydrochloride (PubChem CID 170902122) has the molecular formula C28H35ClN2O8S and a molecular weight of 595.11 g/mol. Its IUPAC name is ethyl (5Z)-5-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (5Z)-5-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate;hydrochloride
PubChem CID170902122
Molecular FormulaC28H35ClN2O8S
Molecular Weight595.11 g/mol
Exact Mass594.18
IUPAC Nameethyl (5Z)-5-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCCOCCOCCOCCN)c(O)c2)S/C1=N\c1ccccc1.Cl
InChIInChI=1S/C28H34N2O8S.ClH/c1-2-37-28(33)25-26(32)24(39-27(25)30-21-6-4-3-5-7-21)19-20-8-9-23(22(31)18-20)38-17-16-36-15-14-35-13-12-34-11-10-29;/h3-9,18-19,31-32H,2,10-17,29H2,1H3;1H/b24-19-,30-27-;
InChIKeyPHXUEFHGEDYYLO-OXRXMPPESA-N
XLogP4.39
TPSA142.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.11
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate;hydrochloride?
The IUPAC name of ethyl (5Z)-5-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate;hydrochloride (CID 170902122) is ethyl (5Z)-5-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (5Z)-5-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl (5Z)-5-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate;hydrochloride is CCOC(=O)C1=C(O)/C(=C/c2ccc(OCCOCCOCCOCCN)c(O)c2)S/C1=N\c1ccccc1.Cl.
What is the InChIKey of ethyl (5Z)-5-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate;hydrochloride?
The InChIKey is PHXUEFHGEDYYLO-OXRXMPPESA-N. The full InChI is InChI=1S/C28H34N2O8S.ClH/c1-2-37-28(33)25-26(32)24(39-27(25)30-21-6-4-3-5-7-21)19-20-8-9-23(22(31)18-20)38-17-16-36-15-14-35-13-12-34-11-10-29;/h3-9,18-19,31-32H,2,10-17,29H2,1H3;1H/b24-19-,30-27-;.
What are the key properties of ethyl (5Z)-5-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate;hydrochloride?
ethyl (5Z)-5-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate;hydrochloride has a molecular weight of 595.11 g/mol, XLogP of 4.39, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate;hydrochloride is sourced from PubChem (CID 170902122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).