methyl 3-[[(3R)-2-hydroxy-6-oxo-3-phenylcyclohexen-1-yl]methylideneamino]thiophene-2-carboxylate

C19H17NO4S — CID 135748125

IUPACmethyl 3-[[(3R)-2-hydroxy-6-oxo-3-phenylcyclohexen-1-yl]methylideneamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1/N=C/C1=C(O)[C@@H](c2ccccc2)CCC1=O
InChIInChI=1S/C19H17NO4S/c1-24-19(23)18-15(9-10-25-18)20-11-14-16(21)8-7-13(17(14)22)12-5-3-2-4-6-12/h2-6,9-11,13,22H,7-8H2,1H3/b20-11+/t13-/m1/s1
InChIKeyKPCZNALMZNSBEH-AYPRBGQRSA-N
MW355.42 g/mol
LogP4.20
Rot. Bonds4

About methyl 3-[[(3R)-2-hydroxy-6-oxo-3-phenylcyclohexen-1-yl]methylideneamino]thiophene-2-carboxylate

methyl 3-[[(3R)-2-hydroxy-6-oxo-3-phenylcyclohexen-1-yl]methylideneamino]thiophene-2-carboxylate (PubChem CID 135748125) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl 3-[[(3R)-2-hydroxy-6-oxo-3-phenylcyclohexen-1-yl]methylideneamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(3R)-2-hydroxy-6-oxo-3-phenylcyclohexen-1-yl]methylideneamino]thiophene-2-carboxylate
PubChem CID135748125
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Namemethyl 3-[[(3R)-2-hydroxy-6-oxo-3-phenylcyclohexen-1-yl]methylideneamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1/N=C/C1=C(O)[C@@H](c2ccccc2)CCC1=O
InChIInChI=1S/C19H17NO4S/c1-24-19(23)18-15(9-10-25-18)20-11-14-16(21)8-7-13(17(14)22)12-5-3-2-4-6-12/h2-6,9-11,13,22H,7-8H2,1H3/b20-11+/t13-/m1/s1
InChIKeyKPCZNALMZNSBEH-AYPRBGQRSA-N
XLogP4.20
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[(3R)-2-hydroxy-6-oxo-3-phenylcyclohexen-1-yl]methylideneamino]thiophene-2-carboxylate with MolForge

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Related Compounds

3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-4-phenylcyclohex-2-en-1-one
CID 135449729
(4R)-2-[(4-chlorophenyl)iminomethyl]-3-hydroxy-4-phenylcyclohex-2-en-1-one
CID 135726728
methyl (1S)-2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135760265
methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 39698835
methyl (5S)-5-phenylcyclopentene-1-carboxylate
CID 11401436
methyl 3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophene-2-carboxylate
CID 2741407
methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate
CID 99884215
methyl 2-oxo-3-phenylcyclopentane-1-carboxylate
CID 22173712
methyl (5S,6R)-4-oxo-6-phenyl-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate
CID 135038329
methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
CID 120767141
methyl 3-[(prop-2-enoylamino)methyl]thiophene-2-carboxylate
CID 166414579
2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438782

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3R)-2-hydroxy-6-oxo-3-phenylcyclohexen-1-yl]methylideneamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(3R)-2-hydroxy-6-oxo-3-phenylcyclohexen-1-yl]methylideneamino]thiophene-2-carboxylate (CID 135748125) is methyl 3-[[(3R)-2-hydroxy-6-oxo-3-phenylcyclohexen-1-yl]methylideneamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(3R)-2-hydroxy-6-oxo-3-phenylcyclohexen-1-yl]methylideneamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(3R)-2-hydroxy-6-oxo-3-phenylcyclohexen-1-yl]methylideneamino]thiophene-2-carboxylate is COC(=O)c1sccc1/N=C/C1=C(O)[C@@H](c2ccccc2)CCC1=O.
What is the InChIKey of methyl 3-[[(3R)-2-hydroxy-6-oxo-3-phenylcyclohexen-1-yl]methylideneamino]thiophene-2-carboxylate?
The InChIKey is KPCZNALMZNSBEH-AYPRBGQRSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-24-19(23)18-15(9-10-25-18)20-11-14-16(21)8-7-13(17(14)22)12-5-3-2-4-6-12/h2-6,9-11,13,22H,7-8H2,1H3/b20-11+/t13-/m1/s1.
What are the key properties of methyl 3-[[(3R)-2-hydroxy-6-oxo-3-phenylcyclohexen-1-yl]methylideneamino]thiophene-2-carboxylate?
methyl 3-[[(3R)-2-hydroxy-6-oxo-3-phenylcyclohexen-1-yl]methylideneamino]thiophene-2-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3R)-2-hydroxy-6-oxo-3-phenylcyclohexen-1-yl]methylideneamino]thiophene-2-carboxylate is sourced from PubChem (CID 135748125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).