methyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methylthiophene-3-carboxylate

C16H22N4O3S — CID 22194238

IUPACmethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCn1cc(CN(C)CC(=O)Nc2sc(C)cc2C(=O)OC)cn1
InChIInChI=1S/C16H22N4O3S/c1-5-20-9-12(7-17-20)8-19(3)10-14(21)18-15-13(16(22)23-4)6-11(2)24-15/h6-7,9H,5,8,10H2,1-4H3,(H,18,21)
InChIKeyZJPXMLWMXIMHCC-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.13
Rot. Bonds7

About methyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methylthiophene-3-carboxylate

methyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 22194238) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID22194238
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Namemethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCn1cc(CN(C)CC(=O)Nc2sc(C)cc2C(=O)OC)cn1
InChIInChI=1S/C16H22N4O3S/c1-5-20-9-12(7-17-20)8-19(3)10-14(21)18-15-13(16(22)23-4)6-11(2)24-15/h6-7,9H,5,8,10H2,1-4H3,(H,18,21)
InChIKeyZJPXMLWMXIMHCC-UHFFFAOYSA-N
XLogP2.13
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1-ethylpyrazol-4-yl)methyl-methylamino]-N-(3-methoxyphenyl)acetamide
CID 22194265
ethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17277668
methyl 5-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 19515974
ethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22194220
2-[(1-ethylpyrazol-4-yl)methyl-methylamino]-N-(2-fluorophenyl)acetamide
CID 22194251
ethyl 3-[(1-ethylpyrazol-4-yl)methyl-methylamino]propanoate
CID 55040533
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetamide
CID 22194213
methyl 5-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17307824
methyl 2-[2-(4-chloropyrazol-1-yl)propanoylamino]-5-methylthiophene-3-carboxylate
CID 19538491
methyl 2-(dipropylcarbamothioylamino)-5-methylthiophene-3-carboxylate
CID 19653039
methyl 2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19727966
2-[(1-ethylpyrazol-4-yl)methyl-methylamino]-N'-hydroxyethanimidamide
CID 76936309

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methylthiophene-3-carboxylate (CID 22194238) is methyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methylthiophene-3-carboxylate is CCn1cc(CN(C)CC(=O)Nc2sc(C)cc2C(=O)OC)cn1.
What is the InChIKey of methyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is ZJPXMLWMXIMHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-5-20-9-12(7-17-20)8-19(3)10-14(21)18-15-13(16(22)23-4)6-11(2)24-15/h6-7,9H,5,8,10H2,1-4H3,(H,18,21).
What are the key properties of methyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methylthiophene-3-carboxylate?
methyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 22194238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).