methyl 4-amino-5-carbamoyl-2-(3-methylbut-2-enylamino)thiophene-3-carboxylate

C12H17N3O3S — CID 106199151

IUPACmethyl 4-amino-5-carbamoyl-2-(3-methylbut-2-enylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NCC=C(C)C)sc(C(N)=O)c1N
InChIInChI=1S/C12H17N3O3S/c1-6(2)4-5-15-11-7(12(17)18-3)8(13)9(19-11)10(14)16/h4,15H,5,13H2,1-3H3,(H2,14,16)
InChIKeyPLSATQCPMXRGEG-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.59
Rot. Bonds5

About methyl 4-amino-5-carbamoyl-2-(3-methylbut-2-enylamino)thiophene-3-carboxylate

methyl 4-amino-5-carbamoyl-2-(3-methylbut-2-enylamino)thiophene-3-carboxylate (PubChem CID 106199151) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 4-amino-5-carbamoyl-2-(3-methylbut-2-enylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-carbamoyl-2-(3-methylbut-2-enylamino)thiophene-3-carboxylate
PubChem CID106199151
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Namemethyl 4-amino-5-carbamoyl-2-(3-methylbut-2-enylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NCC=C(C)C)sc(C(N)=O)c1N
InChIInChI=1S/C12H17N3O3S/c1-6(2)4-5-15-11-7(12(17)18-3)8(13)9(19-11)10(14)16/h4,15H,5,13H2,1-3H3,(H2,14,16)
InChIKeyPLSATQCPMXRGEG-UHFFFAOYSA-N
XLogP1.59
TPSA107.44 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 ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-amino-5-carbamoyl-2-(3-methylbut-2-enylamino)thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate
CID 106199117
methyl 4-amino-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxylate
CID 103510086
methyl 4-amino-5-carbamoyl-2-(thiophen-2-ylmethylamino)thiophene-3-carboxylate
CID 103427232
2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate
CID 103423073
ethyl 3-amino-4-carbamoyl-5-(prop-2-enylamino)thiophene-2-carboxylate
CID 103510123
methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate
CID 103425363
4-O-ethyl 2-O-methyl 3-amino-5-(ethylamino)thiophene-2,4-dicarboxylate
CID 103424477
1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]ethanone
CID 106199132
ethyl 4-amino-5-carbamoyl-2-(cyclopropylmethylamino)thiophene-3-carboxylate
CID 103424634
methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate
CID 103507353
methyl 3-amino-4-carbamoyl-5-[2-(dimethylamino)ethylamino]thiophene-2-carboxylate
CID 103424350
methyl 3-amino-4-carbamoyl-5-(methylamino)thiophene-2-carboxylate
CID 103424219

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-carbamoyl-2-(3-methylbut-2-enylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-5-carbamoyl-2-(3-methylbut-2-enylamino)thiophene-3-carboxylate (CID 106199151) is methyl 4-amino-5-carbamoyl-2-(3-methylbut-2-enylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-carbamoyl-2-(3-methylbut-2-enylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-carbamoyl-2-(3-methylbut-2-enylamino)thiophene-3-carboxylate is COC(=O)c1c(NCC=C(C)C)sc(C(N)=O)c1N.
What is the InChIKey of methyl 4-amino-5-carbamoyl-2-(3-methylbut-2-enylamino)thiophene-3-carboxylate?
The InChIKey is PLSATQCPMXRGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-6(2)4-5-15-11-7(12(17)18-3)8(13)9(19-11)10(14)16/h4,15H,5,13H2,1-3H3,(H2,14,16).
What are the key properties of methyl 4-amino-5-carbamoyl-2-(3-methylbut-2-enylamino)thiophene-3-carboxylate?
methyl 4-amino-5-carbamoyl-2-(3-methylbut-2-enylamino)thiophene-3-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 1.59, 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-carbamoyl-2-(3-methylbut-2-enylamino)thiophene-3-carboxylate is sourced from PubChem (CID 106199151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).