ethyl 3-amino-5-(cyclopropylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate

C12H17N3O3S — CID 103423708

IUPACethyl 3-amino-5-(cyclopropylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC2CC2)c(C(=O)NC)c1N
InChIInChI=1S/C12H17N3O3S/c1-3-18-12(17)9-8(13)7(10(16)14-2)11(19-9)15-6-4-5-6/h6,15H,3-5,13H2,1-2H3,(H,14,16)
InChIKeyPDJCSIZPLQSHNU-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.44
Rot. Bonds5

About ethyl 3-amino-5-(cyclopropylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate

ethyl 3-amino-5-(cyclopropylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate (PubChem CID 103423708) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is ethyl 3-amino-5-(cyclopropylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(cyclopropylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
PubChem CID103423708
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Nameethyl 3-amino-5-(cyclopropylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC2CC2)c(C(=O)NC)c1N
InChIInChI=1S/C12H17N3O3S/c1-3-18-12(17)9-8(13)7(10(16)14-2)11(19-9)15-6-4-5-6/h6,15H,3-5,13H2,1-2H3,(H,14,16)
InChIKeyPDJCSIZPLQSHNU-UHFFFAOYSA-N
XLogP1.44
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-amino-4-(methylcarbamoyl)-5-[(2-methylcyclopropyl)amino]thiophene-2-carboxylate
CID 103526093
ethyl 4-amino-5-carbamoyl-2-(cyclopropylamino)thiophene-3-carboxylate
CID 103423694
4-amino-2-(cyclopropylamino)-N-methyl-5-(2-methylpropanoyl)thiophene-3-carboxamide
CID 103423685
3-amino-5-(cyclobutylamino)-2-N-cyclopropyl-4-N-methylthiophene-2,4-dicarboxamide
CID 103525933
4-amino-2-(cyclopentylamino)-5-(cyclopropanecarbonyl)-N-methylthiophene-3-carboxamide
CID 103423944
ethyl 3-amino-5-(2,2-difluoroethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 103505715
4-amino-5-cyano-2-(cyclopropylamino)-N-methylthiophene-3-carboxamide
CID 103423667
3-amino-2-N-cyclopropyl-4-N-methyl-5-[(2-methylcyclopropyl)amino]thiophene-2,4-dicarboxamide
CID 103526075
ethyl 3-amino-4-carbamoyl-5-[(1-methylpyrrolidin-3-yl)amino]thiophene-2-carboxylate
CID 103508099
ethyl 3-amino-5-(diethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 103419240
ethyl 4-amino-5-(cyclopropylcarbamoyl)-2-(propylamino)thiophene-3-carboxylate
CID 103423052
dimethyl 3-amino-5-(cyclopentylamino)thiophene-2,4-dicarboxylate
CID 103423919

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(cyclopropylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-(cyclopropylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate (CID 103423708) is ethyl 3-amino-5-(cyclopropylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(cyclopropylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(cyclopropylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate is CCOC(=O)c1sc(NC2CC2)c(C(=O)NC)c1N.
What is the InChIKey of ethyl 3-amino-5-(cyclopropylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate?
The InChIKey is PDJCSIZPLQSHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-3-18-12(17)9-8(13)7(10(16)14-2)11(19-9)15-6-4-5-6/h6,15H,3-5,13H2,1-2H3,(H,14,16).
What are the key properties of ethyl 3-amino-5-(cyclopropylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate?
ethyl 3-amino-5-(cyclopropylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(cyclopropylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate is sourced from PubChem (CID 103423708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).