[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate

C19H18N4O2S2 — CID 16604193

IUPAC[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1ccc(Nc2nc(COC(=O)c3cc4c(C)nn(C)c4s3)cs2)cc1
InChIInChI=1S/C19H18N4O2S2/c1-11-4-6-13(7-5-11)20-19-21-14(10-26-19)9-25-18(24)16-8-15-12(2)22-23(3)17(15)27-16/h4-8,10H,9H2,1-3H3,(H,20,21)
InChIKeyVBWMLHJACQNZLA-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.81
Rot. Bonds5

About [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 16604193) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID16604193
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1ccc(Nc2nc(COC(=O)c3cc4c(C)nn(C)c4s3)cs2)cc1
InChIInChI=1S/C19H18N4O2S2/c1-11-4-6-13(7-5-11)20-19-21-14(10-26-19)9-25-18(24)16-8-15-12(2)22-23(3)17(15)27-16/h4-8,10H,9H2,1-3H3,(H,20,21)
InChIKeyVBWMLHJACQNZLA-UHFFFAOYSA-N
XLogP4.81
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate with MolForge

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Related Compounds

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
CID 7966447
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2552631
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7891393
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7378421
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethoxybenzoate
CID 7486994
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate
CID 7666567
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate
CID 7990685
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
CID 7662860
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-oxo-1H-quinoline-2-carboxylate
CID 7507067
(2-phenyl-1,3-oxazol-4-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 16604239
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate
CID 16518384
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate
CID 16509106

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (CID 16604193) is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is Cc1ccc(Nc2nc(COC(=O)c3cc4c(C)nn(C)c4s3)cs2)cc1.
What is the InChIKey of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is VBWMLHJACQNZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-11-4-6-13(7-5-11)20-19-21-14(10-26-19)9-25-18(24)16-8-15-12(2)22-23(3)17(15)27-16/h4-8,10H,9H2,1-3H3,(H,20,21).
What are the key properties of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 16604193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).