propan-2-yl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

C14H22N2O3S — CID 840126

IUPACpropan-2-yl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(N)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C14H22N2O3S/c1-6-16(7-2)13(17)11-9(5)10(12(15)20-11)14(18)19-8(3)4/h8H,6-7,15H2,1-5H3
InChIKeyDTTKSMRPORHRTD-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.69
Rot. Bonds5

About propan-2-yl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

propan-2-yl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 840126) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is propan-2-yl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID840126
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Namepropan-2-yl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(N)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C14H22N2O3S/c1-6-16(7-2)13(17)11-9(5)10(12(15)20-11)14(18)19-8(3)4/h8H,6-7,15H2,1-5H3
InChIKeyDTTKSMRPORHRTD-UHFFFAOYSA-N
XLogP2.69
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
CID 78537
Ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 602880
Ethyl 4,5-dimethyl-2-[(piperidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 691671
6-tert-butyl 3-ethyl 2-amino-4H,5H,6H,7H-thieno(2,3-c)pyridine-3,6-dicarboxylate
CID 2794740
Diethyl 5-acetamido-3-methylthiophene-2,4-dicarboxylate
CID 291812
Thieno(2,3-c)pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-6-acetyl-6-amino-, ethyl ester
CID 212358
Ethyl 5-amino-4-carbamoyl-3-methylthiophene-2-carboxylate
CID 611221
Ethyl 5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 731240
Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridine-3-carboxylate
CID 207319
2-Ethyl 4-methyl 5-[(methoxycarbonyl)amino]-3-methyl-2,4-thiophenedicarboxylate
CID 1246494
2-Acetylamino-4-methyl-5-(morpholine-4-carbonyl)-thiophene-3-carboxylic acid methyl ester
CID 829075
Methyl 2-amino-4-methyl-5-(phenethylcarbamoyl)thiophene-3-carboxylate
CID 2231873

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 840126) is propan-2-yl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCN(CC)C(=O)c1sc(N)c(C(=O)OC(C)C)c1C.
What is the InChIKey of propan-2-yl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is DTTKSMRPORHRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-6-16(7-2)13(17)11-9(5)10(12(15)20-11)14(18)19-8(3)4/h8H,6-7,15H2,1-5H3.
What are the key properties of propan-2-yl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
propan-2-yl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 840126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).