ethyl 2,4-diamino-5-[[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]carbamoyl]thiophene-3-carboxylate

C18H22N4O5S — CID 71477345

IUPACethyl 2,4-diamino-5-[[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]carbamoyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)N/N=C(\C)c2cc(OC)ccc2OC)c1N
InChIInChI=1S/C18H22N4O5S/c1-5-27-18(24)13-14(19)15(28-16(13)20)17(23)22-21-9(2)11-8-10(25-3)6-7-12(11)26-4/h6-8H,5,19-20H2,1-4H3,(H,22,23)/b21-9+
InChIKeyICOLMMQTHOLUAC-ZVBGSRNCSA-N
MW406.46 g/mol
LogP2.26
Rot. Bonds7

About ethyl 2,4-diamino-5-[[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]carbamoyl]thiophene-3-carboxylate

ethyl 2,4-diamino-5-[[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]carbamoyl]thiophene-3-carboxylate (PubChem CID 71477345) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl 2,4-diamino-5-[[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]carbamoyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-diamino-5-[[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]carbamoyl]thiophene-3-carboxylate
PubChem CID71477345
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Nameethyl 2,4-diamino-5-[[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]carbamoyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)N/N=C(\C)c2cc(OC)ccc2OC)c1N
InChIInChI=1S/C18H22N4O5S/c1-5-27-18(24)13-14(19)15(28-16(13)20)17(23)22-21-9(2)11-8-10(25-3)6-7-12(11)26-4/h6-8H,5,19-20H2,1-4H3,(H,22,23)/b21-9+
InChIKeyICOLMMQTHOLUAC-ZVBGSRNCSA-N
XLogP2.26
TPSA138.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

Analyze ethyl 2,4-diamino-5-[[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]carbamoyl]thiophene-3-carboxylate with MolForge

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Related Compounds

N-[(Z)-1-(2,5-dimethoxyphenyl)ethylideneamino]-4-methoxybenzamide
CID 9359358
N-[(Z)-1-(2,5-dimethoxyphenyl)ethylideneamino]furan-2-carboxamide
CID 9175469
N-[1-(2,5-dimethoxyphenyl)ethylideneamino]pyridine-2-carboxamide
CID 5238816
N-[(Z)-1-(2,5-dimethoxyphenyl)ethylideneamino]-1H-indole-3-carboxamide
CID 6260157
ethyl N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]carbamate
CID 135758776
ethyl 2-amino-5-[N-[(2-hydroxy-2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate
CID 3494169
ethyl 2-amino-5-[(Z)-N-[[10-[(2Z)-2-[1-(5-amino-4-ethoxycarbonyl-3-methylthiophen-2-yl)ethylidene]hydrazinyl]-10-oxodecanoyl]amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate
CID 99650208
N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]-3,4,5-triethoxybenzamide
CID 22830699
N-[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]-N',N'-diphenylbutanediamide
CID 41244021
[2-(ethoxycarbonylamino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7561154
N-[1-(4-ethylphenyl)ethylideneamino]-2,4-dimethoxybenzamide
CID 4224310
diethyl 5-[(2,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5052468

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-diamino-5-[[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]carbamoyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2,4-diamino-5-[[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]carbamoyl]thiophene-3-carboxylate (CID 71477345) is ethyl 2,4-diamino-5-[[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]carbamoyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2,4-diamino-5-[[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]carbamoyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2,4-diamino-5-[[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]carbamoyl]thiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C(=O)N/N=C(\C)c2cc(OC)ccc2OC)c1N.
What is the InChIKey of ethyl 2,4-diamino-5-[[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]carbamoyl]thiophene-3-carboxylate?
The InChIKey is ICOLMMQTHOLUAC-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-5-27-18(24)13-14(19)15(28-16(13)20)17(23)22-21-9(2)11-8-10(25-3)6-7-12(11)26-4/h6-8H,5,19-20H2,1-4H3,(H,22,23)/b21-9+.
What are the key properties of ethyl 2,4-diamino-5-[[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]carbamoyl]thiophene-3-carboxylate?
ethyl 2,4-diamino-5-[[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]carbamoyl]thiophene-3-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-diamino-5-[[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]carbamoyl]thiophene-3-carboxylate is sourced from PubChem (CID 71477345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).