methyl 2-[[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C18H17N3O5S — CID 135635886

IUPACmethyl 2-[[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(O)cc2)sc2c1CCC2
InChIInChI=1S/C18H17N3O5S/c1-26-18(25)14-12-3-2-4-13(12)27-17(14)20-15(23)16(24)21-19-9-10-5-7-11(22)8-6-10/h5-9,22H,2-4H2,1H3,(H,20,23)(H,21,24)/b19-9+
InChIKeyPODQGKSPCOJXEX-DJKKODMXSA-N
MW387.42 g/mol
LogP1.82
Rot. Bonds4

About methyl 2-[[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 135635886) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is methyl 2-[[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID135635886
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Namemethyl 2-[[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(O)cc2)sc2c1CCC2
InChIInChI=1S/C18H17N3O5S/c1-26-18(25)14-12-3-2-4-13(12)27-17(14)20-15(23)16(24)21-19-9-10-5-7-11(22)8-6-10/h5-9,22H,2-4H2,1H3,(H,20,23)(H,21,24)/b19-9+
InChIKeyPODQGKSPCOJXEX-DJKKODMXSA-N
XLogP1.82
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3683369
methyl 2-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6139681
methyl 2-[[2-[(2E)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6890302
ethyl 2-[[2-[(2E)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6050126
methyl 2-[[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135554191
ethyl 2-[[2-[(2Z)-2-[(4-methylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6023081
ethyl 2-[[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4115647
methyl 2-[[2-oxo-2-[2-(2-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3328491
methyl 2-[[2-[(2E)-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19660442
methyl 2-[[2-[2-(cyclohexylmethylidene)hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4136873
methyl 2-[[2-[2-[[3-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5240660
methyl 2-[[2-[2-[[3-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3366032

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 135635886) is methyl 2-[[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(O)cc2)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is PODQGKSPCOJXEX-DJKKODMXSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-26-18(25)14-12-3-2-4-13(12)27-17(14)20-15(23)16(24)21-19-9-10-5-7-11(22)8-6-10/h5-9,22H,2-4H2,1H3,(H,20,23)(H,21,24)/b19-9+.
What are the key properties of methyl 2-[[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 387.42 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 135635886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).