ethyl 2-amino-5-[N-[(2-hydroxy-2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate

C24H25N3O4S — CID 3494169

IUPACethyl 2-amino-5-[N-[(2-hydroxy-2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(C)=NNC(=O)C(O)(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C24H25N3O4S/c1-4-31-22(28)19-15(2)20(32-21(19)25)16(3)26-27-23(29)24(30,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,30H,4,25H2,1-3H3,(H,27,29)
InChIKeyBLRXGGBEQLMWGK-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.59
Rot. Bonds7

About ethyl 2-amino-5-[N-[(2-hydroxy-2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate

ethyl 2-amino-5-[N-[(2-hydroxy-2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate (PubChem CID 3494169) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is ethyl 2-amino-5-[N-[(2-hydroxy-2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-[N-[(2-hydroxy-2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate
PubChem CID3494169
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Nameethyl 2-amino-5-[N-[(2-hydroxy-2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(C)=NNC(=O)C(O)(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C24H25N3O4S/c1-4-31-22(28)19-15(2)20(32-21(19)25)16(3)26-27-23(29)24(30,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,30H,4,25H2,1-3H3,(H,27,29)
InChIKeyBLRXGGBEQLMWGK-UHFFFAOYSA-N
XLogP3.59
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.59
H-Bond Donors ≤ 53
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 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
ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate
CID 53364230
N-[1-(4-aminophenyl)ethylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 4215253
ethyl 2-amino-4-methyl-5-[[(1R)-1-phenylethyl]carbamoyl]thiophene-3-carboxylate
CID 2233010
2-amino-5-[(Z)-N-[(3-hydroxynaphthalene-2-carbonyl)amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxamide
CID 6063694
ethyl 2,4-diamino-5-[[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]carbamoyl]thiophene-3-carboxylate
CID 71477345
2-hydroxy-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2,2-bis(4-methoxyphenyl)acetamide
CID 135684346
ethyl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 735026
diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate
CID 59053386
2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate
CID 64891834
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
CID 7514914

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[N-[(2-hydroxy-2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-[N-[(2-hydroxy-2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate (CID 3494169) is ethyl 2-amino-5-[N-[(2-hydroxy-2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-[N-[(2-hydroxy-2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-[N-[(2-hydroxy-2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C(C)=NNC(=O)C(O)(c2ccccc2)c2ccccc2)c1C.
What is the InChIKey of ethyl 2-amino-5-[N-[(2-hydroxy-2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is BLRXGGBEQLMWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-4-31-22(28)19-15(2)20(32-21(19)25)16(3)26-27-23(29)24(30,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,30H,4,25H2,1-3H3,(H,27,29).
What are the key properties of ethyl 2-amino-5-[N-[(2-hydroxy-2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate?
ethyl 2-amino-5-[N-[(2-hydroxy-2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 451.55 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[N-[(2-hydroxy-2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3494169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).