ethyl 5-amino-4-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]-3-methylthiophene-2-carboxylate

C17H19N3O4S — CID 44579262

IUPACethyl 5-amino-4-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)N/N=C/c2ccc(OC)cc2)c1C
InChIInChI=1S/C17H19N3O4S/c1-4-24-17(22)14-10(2)13(15(18)25-14)16(21)20-19-9-11-5-7-12(23-3)8-6-11/h5-9H,4,18H2,1-3H3,(H,20,21)/b19-9+
InChIKeyQBODJRTVQZIHMH-DJKKODMXSA-N
MW361.42 g/mol
LogP2.59
Rot. Bonds6

About ethyl 5-amino-4-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]-3-methylthiophene-2-carboxylate

ethyl 5-amino-4-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]-3-methylthiophene-2-carboxylate (PubChem CID 44579262) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is ethyl 5-amino-4-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]-3-methylthiophene-2-carboxylate
PubChem CID44579262
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Nameethyl 5-amino-4-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)N/N=C/c2ccc(OC)cc2)c1C
InChIInChI=1S/C17H19N3O4S/c1-4-24-17(22)14-10(2)13(15(18)25-14)16(21)20-19-9-11-5-7-12(23-3)8-6-11/h5-9H,4,18H2,1-3H3,(H,20,21)/b19-9+
InChIKeyQBODJRTVQZIHMH-DJKKODMXSA-N
XLogP2.59
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-4-[(4-methoxyphenyl)carbamoyl]-3-methylthiophene-2-carboxylate
CID 4771964
ethyl 4-[[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 21211618
N'-[(4-methoxyphenyl)methylideneamino]oxamide
CID 2590460
N-[(E)-(4-methoxyphenyl)methylideneamino]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]propanediamide
CID 44726282
N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]butanediamide
CID 6869271
3-amino-N-[(Z)-(4-methoxyphenyl)methylideneamino]thieno[2,3-b]pyridine-2-carboxamide
CID 41089982
3-N,5-N-bis[(Z)-(4-methoxyphenyl)methylideneamino]-2,6-dimethylpyridine-3,5-dicarboxamide
CID 51056371
N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]pentanediamide
CID 6861549
N-[(4-methoxyphenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide
CID 4109418
2-acetamido-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 24939056
N-[(E)-(4-fluorophenyl)methylideneamino]-4-methoxybenzamide
CID 6870619
1,3-bis[(4-methoxyphenyl)methylideneamino]thiourea
CID 712024

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]-3-methylthiophene-2-carboxylate (CID 44579262) is ethyl 5-amino-4-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C(=O)N/N=C/c2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl 5-amino-4-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]-3-methylthiophene-2-carboxylate?
The InChIKey is QBODJRTVQZIHMH-DJKKODMXSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-4-24-17(22)14-10(2)13(15(18)25-14)16(21)20-19-9-11-5-7-12(23-3)8-6-11/h5-9H,4,18H2,1-3H3,(H,20,21)/b19-9+.
What are the key properties of ethyl 5-amino-4-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]-3-methylthiophene-2-carboxylate?
ethyl 5-amino-4-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]-3-methylthiophene-2-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 44579262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).