methyl 2-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate

C20H22N4O3S — CID 22196104

IUPACmethyl 2-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN(C)Cc1cnn(C)c1
InChIInChI=1S/C20H22N4O3S/c1-23(10-14-9-21-24(2)11-14)12-17(25)22-19-18(20(26)27-3)16(13-28-19)15-7-5-4-6-8-15/h4-9,11,13H,10,12H2,1-3H3,(H,22,25)
InChIKeyIBHCQFLJBGPPIT-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.01
Rot. Bonds7

About methyl 2-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate

methyl 2-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 22196104) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is methyl 2-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID22196104
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Namemethyl 2-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN(C)Cc1cnn(C)c1
InChIInChI=1S/C20H22N4O3S/c1-23(10-14-9-21-24(2)11-14)12-17(25)22-19-18(20(26)27-3)16(13-28-19)15-7-5-4-6-8-15/h4-9,11,13H,10,12H2,1-3H3,(H,22,25)
InChIKeyIBHCQFLJBGPPIT-UHFFFAOYSA-N
XLogP3.01
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(dibenzylamino)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22197466
methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate
CID 844860
N-(2-aminophenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 61438617
N-(2-ethoxyphenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 22196148
methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19727780
N-[3-(aminomethyl)phenyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 61438483
2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
CID 51286651
ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 135891157
N-(2,3-dimethylphenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 22196125
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 22196163
ethyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7673646
N-(3-chlorophenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 22196114

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 22196104) is methyl 2-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2)csc1NC(=O)CN(C)Cc1cnn(C)c1.
What is the InChIKey of methyl 2-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is IBHCQFLJBGPPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-23(10-14-9-21-24(2)11-14)12-17(25)22-19-18(20(26)27-3)16(13-28-19)15-7-5-4-6-8-15/h4-9,11,13H,10,12H2,1-3H3,(H,22,25).
What are the key properties of methyl 2-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate?
methyl 2-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 22196104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).