methyl 2-[[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate

C23H28N4O3S — CID 22194134

IUPACmethyl 2-[[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCn1ncc(CN(C)CC(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OC)c1C
InChIInChI=1S/C23H28N4O3S/c1-6-27-15(2)18(12-24-27)13-26(4)14-19(28)25-22-21(23(29)30-5)20(16(3)31-22)17-10-8-7-9-11-17/h7-12H,6,13-14H2,1-5H3,(H,25,28)
InChIKeyYLXTZLDHWQMBEX-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.11
Rot. Bonds8

About methyl 2-[[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate

methyl 2-[[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 22194134) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is methyl 2-[[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID22194134
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Namemethyl 2-[[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCn1ncc(CN(C)CC(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OC)c1C
InChIInChI=1S/C23H28N4O3S/c1-6-27-15(2)18(12-24-27)13-26(4)14-19(28)25-22-21(23(29)30-5)20(16(3)31-22)17-10-8-7-9-11-17/h7-12H,6,13-14H2,1-5H3,(H,25,28)
InChIKeyYLXTZLDHWQMBEX-UHFFFAOYSA-N
XLogP4.11
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

dimethyl 5-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 22196393
methyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 1225581
ethyl 2-[[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22194111
methyl 2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 9058032
methyl 5-methyl-4-phenyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 17379565
methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 22197550
methyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22196391
methyl 2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19654878
methyl 2-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19716471
ethyl 5-chloro-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 55816359
methyl 5-methyl-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 841353
methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 19226325

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 22194134) is methyl 2-[[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is CCn1ncc(CN(C)CC(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OC)c1C.
What is the InChIKey of methyl 2-[[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is YLXTZLDHWQMBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-6-27-15(2)18(12-24-27)13-26(4)14-19(28)25-22-21(23(29)30-5)20(16(3)31-22)17-10-8-7-9-11-17/h7-12H,6,13-14H2,1-5H3,(H,25,28).
What are the key properties of methyl 2-[[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
methyl 2-[[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 440.57 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 22194134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).