ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate

C16H18N2O5S2 — CID 7837906

IUPACethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1COC(=O)c1ccc(C)s1
InChIInChI=1S/C16H18N2O5S2/c1-4-22-16(21)11-9(12(14(19)18-3)25-13(11)17)7-23-15(20)10-6-5-8(2)24-10/h5-6H,4,7,17H2,1-3H3,(H,18,19)
InChIKeyBOSHJPSLPSMFOQ-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.59
Rot. Bonds6

About ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate

ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate (PubChem CID 7837906) has the molecular formula C16H18N2O5S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate
PubChem CID7837906
Molecular FormulaC16H18N2O5S2
Molecular Weight382.46 g/mol
Exact Mass382.07
IUPAC Nameethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1COC(=O)c1ccc(C)s1
InChIInChI=1S/C16H18N2O5S2/c1-4-22-16(21)11-9(12(14(19)18-3)25-13(11)17)7-23-15(20)10-6-5-8(2)24-10/h5-6H,4,7,17H2,1-3H3,(H,18,19)
InChIKeyBOSHJPSLPSMFOQ-UHFFFAOYSA-N
XLogP2.59
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8612322
ethyl 2-amino-5-(methylcarbamoyl)-4-[[(2S)-2-phenylbutanoyl]oxymethyl]thiophene-3-carboxylate
CID 8753998
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl 1H-indole-3-carboxylate
CID 8606996
ethyl 2-amino-4-[[2-(2-chlorophenyl)acetyl]oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8632800
ethyl 2-amino-4-[[2-(2-fluorophenyl)acetyl]oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8661287
ethyl 2-amino-5-(methylcarbamoyl)-4-(3-thiophen-3-ylpropanoyloxymethyl)thiophene-3-carboxylate
CID 8654775
ethyl 2-amino-4-[3-(4-fluorophenyl)propanoyloxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8553316
ethyl 2-amino-5-(methylcarbamoyl)-4-[[2-(3-methylphenoxy)acetyl]oxymethyl]thiophene-3-carboxylate
CID 8910656
diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7777008
diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
CID 7514914
ethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8895766
ethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8929818

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate (CID 7837906) is ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C(=O)NC)c1COC(=O)c1ccc(C)s1.
What is the InChIKey of ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate?
The InChIKey is BOSHJPSLPSMFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S2/c1-4-22-16(21)11-9(12(14(19)18-3)25-13(11)17)7-23-15(20)10-6-5-8(2)24-10/h5-6H,4,7,17H2,1-3H3,(H,18,19).
What are the key properties of ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate?
ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate is sourced from PubChem (CID 7837906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).