ethyl 4-amino-2-(butan-2-ylamino)-5-carbamoylthiophene-3-carboxylate

C12H19N3O3S — CID 103423556

IUPACethyl 4-amino-2-(butan-2-ylamino)-5-carbamoylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)CC)sc(C(N)=O)c1N
InChIInChI=1S/C12H19N3O3S/c1-4-6(3)15-11-7(12(17)18-5-2)8(13)9(19-11)10(14)16/h6,15H,4-5,13H2,1-3H3,(H2,14,16)
InChIKeyPNNGIKTWCYBCTI-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.82
Rot. Bonds6

About ethyl 4-amino-2-(butan-2-ylamino)-5-carbamoylthiophene-3-carboxylate

ethyl 4-amino-2-(butan-2-ylamino)-5-carbamoylthiophene-3-carboxylate (PubChem CID 103423556) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is ethyl 4-amino-2-(butan-2-ylamino)-5-carbamoylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(butan-2-ylamino)-5-carbamoylthiophene-3-carboxylate
PubChem CID103423556
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Nameethyl 4-amino-2-(butan-2-ylamino)-5-carbamoylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)CC)sc(C(N)=O)c1N
InChIInChI=1S/C12H19N3O3S/c1-4-6(3)15-11-7(12(17)18-5-2)8(13)9(19-11)10(14)16/h6,15H,4-5,13H2,1-3H3,(H2,14,16)
InChIKeyPNNGIKTWCYBCTI-UHFFFAOYSA-N
XLogP1.82
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarboxylate
CID 103423559
ethyl 4-amino-5-carbamoyl-2-(3-methylbutan-2-ylamino)thiophene-3-carboxylate
CID 103426909
ethyl 4-amino-5-carbamoyl-2-(4-methylpentylamino)thiophene-3-carboxylate
CID 103506996
ethyl 4-amino-5-carbamoyl-2-(cyclopropylamino)thiophene-3-carboxylate
CID 103423694
ethyl 4-amino-2-(pentan-3-ylamino)-5-propanoylthiophene-3-carboxylate
CID 103424125
ethyl 4-amino-5-carbamoyl-2-(cyclopropylmethylamino)thiophene-3-carboxylate
CID 103424634
ethyl 4-amino-2-(3-methylbutan-2-ylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103426878
methyl 3-amino-4-carbamoyl-5-(1-methoxypropan-2-ylamino)thiophene-2-carboxylate
CID 103425075
3-amino-5-(butan-2-ylamino)-2-N-prop-2-enylthiophene-2,4-dicarboxamide
CID 103423539
4-O-ethyl 2-O-methyl 3-amino-5-(ethylamino)thiophene-2,4-dicarboxylate
CID 103424477
ethyl 4-amino-5-carbamoyl-2-[methyl(2-methylpropyl)amino]thiophene-3-carboxylate
CID 103421193
ethyl 4-amino-2-(2-methylpropylamino)-5-propanoylthiophene-3-carboxylate
CID 103423873

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(butan-2-ylamino)-5-carbamoylthiophene-3-carboxylate?
The IUPAC name of ethyl 4-amino-2-(butan-2-ylamino)-5-carbamoylthiophene-3-carboxylate (CID 103423556) is ethyl 4-amino-2-(butan-2-ylamino)-5-carbamoylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(butan-2-ylamino)-5-carbamoylthiophene-3-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(butan-2-ylamino)-5-carbamoylthiophene-3-carboxylate is CCOC(=O)c1c(NC(C)CC)sc(C(N)=O)c1N.
What is the InChIKey of ethyl 4-amino-2-(butan-2-ylamino)-5-carbamoylthiophene-3-carboxylate?
The InChIKey is PNNGIKTWCYBCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-4-6(3)15-11-7(12(17)18-5-2)8(13)9(19-11)10(14)16/h6,15H,4-5,13H2,1-3H3,(H2,14,16).
What are the key properties of ethyl 4-amino-2-(butan-2-ylamino)-5-carbamoylthiophene-3-carboxylate?
ethyl 4-amino-2-(butan-2-ylamino)-5-carbamoylthiophene-3-carboxylate has a molecular weight of 285.37 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(butan-2-ylamino)-5-carbamoylthiophene-3-carboxylate is sourced from PubChem (CID 103423556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).