methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate

C12H19N3O3S — CID 103423814

IUPACmethyl 4-amino-5-(methylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate
SMILESCNC(=O)c1sc(NCC(C)C)c(C(=O)OC)c1N
InChIInChI=1S/C12H19N3O3S/c1-6(2)5-15-11-7(12(17)18-4)8(13)9(19-11)10(16)14-3/h6,15H,5,13H2,1-4H3,(H,14,16)
InChIKeyRVODSAGLRLWRLU-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.54
Rot. Bonds5

About methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate

methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate (PubChem CID 103423814) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-(methylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate
PubChem CID103423814
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Namemethyl 4-amino-5-(methylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate
SMILESCNC(=O)c1sc(NCC(C)C)c(C(=O)OC)c1N
InChIInChI=1S/C12H19N3O3S/c1-6(2)5-15-11-7(12(17)18-4)8(13)9(19-11)10(16)14-3/h6,15H,5,13H2,1-4H3,(H,14,16)
InChIKeyRVODSAGLRLWRLU-UHFFFAOYSA-N
XLogP1.54
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-2-(2,2-difluoroethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103505718
methyl 4-amino-5-(cyclopropylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate
CID 103423779
methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate
CID 103507353
methyl 4-amino-2-(1-methoxypropan-2-ylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103425071
ethyl 4-amino-2-(2-methylpropylamino)-5-propanoylthiophene-3-carboxylate
CID 103423873
ethyl 4-amino-2-(2-methoxyethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103423373
methyl 4-amino-2-(2,2-difluoroethylamino)-5-(propylcarbamoyl)thiophene-3-carboxylate
CID 103505674
ethyl 4-amino-2-(3-methylbutan-2-ylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103426878
ethyl 3-amino-5-(2,2-difluoroethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 103505715
methyl 4-amino-2-(dimethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103420209
methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 103425033
4-amino-2-(2,2-difluoroethylamino)-N-methyl-5-(2-methylpropanoyl)thiophene-3-carboxamide
CID 103505734

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate (CID 103423814) is methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate is CNC(=O)c1sc(NCC(C)C)c(C(=O)OC)c1N.
What is the InChIKey of methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate?
The InChIKey is RVODSAGLRLWRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-6(2)5-15-11-7(12(17)18-4)8(13)9(19-11)10(16)14-3/h6,15H,5,13H2,1-4H3,(H,14,16).
What are the key properties of methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate?
methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate has a molecular weight of 285.37 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate is sourced from PubChem (CID 103423814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).