ethyl 2-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C19H21ClN2O4S — CID 135549504

IUPACethyl 2-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(/N=C/c2cc(Cl)cc(OC)c2O)sc2c1CCN(C)C2
InChIInChI=1S/C19H21ClN2O4S/c1-4-26-19(24)16-13-5-6-22(2)10-15(13)27-18(16)21-9-11-7-12(20)8-14(25-3)17(11)23/h7-9,23H,4-6,10H2,1-3H3/b21-9+
InChIKeyVJFQHMSEXXPMRU-ZVBGSRNCSA-N
MW408.91 g/mol
LogP4.03
Rot. Bonds5

About ethyl 2-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 2-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 135549504) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is ethyl 2-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID135549504
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Nameethyl 2-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(/N=C/c2cc(Cl)cc(OC)c2O)sc2c1CCN(C)C2
InChIInChI=1S/C19H21ClN2O4S/c1-4-26-19(24)16-13-5-6-22(2)10-15(13)27-18(16)21-9-11-7-12(20)8-14(25-3)17(11)23/h7-9,23H,4-6,10H2,1-3H3/b21-9+
InChIKeyVJFQHMSEXXPMRU-ZVBGSRNCSA-N
XLogP4.03
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.03
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 2-[(E)-(2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135549513
ethyl 6-benzyl-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135598318
tert-butyl 2-[(E)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135505988
tert-butyl 2-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135591920
tert-butyl 2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135505980
ethyl 2-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 87594568
6-benzyl-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 4261145
ethyl 2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1023971
ethyl 2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 135709898
ethyl 2-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135536363
ethyl 6-benzyl-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 23745593
ethyl 2-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136914502

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 135549504) is ethyl 2-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(/N=C/c2cc(Cl)cc(OC)c2O)sc2c1CCN(C)C2.
What is the InChIKey of ethyl 2-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is VJFQHMSEXXPMRU-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-4-26-19(24)16-13-5-6-22(2)10-15(13)27-18(16)21-9-11-7-12(20)8-14(25-3)17(11)23/h7-9,23H,4-6,10H2,1-3H3/b21-9+.
What are the key properties of ethyl 2-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 2-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 408.91 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 135549504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).