methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylsulfanylthiophene-2-carboxylate

C13H18N4O2S2 — CID 106044735

IUPACmethyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCc2cnn(C)c2C)c(SC)c1N
InChIInChI=1S/C13H18N4O2S2/c1-7-8(6-16-17(7)2)5-15-12-10(20-4)9(14)11(21-12)13(18)19-3/h6,15H,5,14H2,1-4H3
InChIKeyJZTULFSGRRKMSK-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.49
Rot. Bonds5

About methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylsulfanylthiophene-2-carboxylate

methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylsulfanylthiophene-2-carboxylate (PubChem CID 106044735) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylsulfanylthiophene-2-carboxylate
PubChem CID106044735
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Namemethyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCc2cnn(C)c2C)c(SC)c1N
InChIInChI=1S/C13H18N4O2S2/c1-7-8(6-16-17(7)2)5-15-12-10(20-4)9(14)11(21-12)13(18)19-3/h6,15H,5,14H2,1-4H3
InChIKeyJZTULFSGRRKMSK-UHFFFAOYSA-N
XLogP2.49
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylsulfanylthiophene-2-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

methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate
CID 106044826
methyl 3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate
CID 103507973
methyl 2-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoate
CID 106039348
3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-1,2-thiazole-4-carboxamide
CID 106044447
5-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-1,2-thiazole-3,5-diamine
CID 114140206
methyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate
CID 103507038
[3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]thiophen-2-yl]-cyclopropylmethanone
CID 106044803
1-[3-amino-5-[(2-methylphenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103431839
ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate
CID 103506442
methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate
CID 79578378
3-amino-5-[(2-chlorophenyl)methylamino]-4-methylsulfanylthiophene-2-carboxamide
CID 103425470
methyl 3-amino-4-cyano-5-[(1,3-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate
CID 103506199

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylsulfanylthiophene-2-carboxylate (CID 106044735) is methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylsulfanylthiophene-2-carboxylate is COC(=O)c1sc(NCc2cnn(C)c2C)c(SC)c1N.
What is the InChIKey of methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylsulfanylthiophene-2-carboxylate?
The InChIKey is JZTULFSGRRKMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-7-8(6-16-17(7)2)5-15-12-10(20-4)9(14)11(21-12)13(18)19-3/h6,15H,5,14H2,1-4H3.
What are the key properties of methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylsulfanylthiophene-2-carboxylate?
methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylsulfanylthiophene-2-carboxylate has a molecular weight of 326.45 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 106044735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).