methyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate

C12H18N4O3S — CID 103419338

IUPACmethyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CCN(C)CC2)sc(C(N)=O)c1N
InChIInChI=1S/C12H18N4O3S/c1-15-3-5-16(6-4-15)11-7(12(18)19-2)8(13)9(20-11)10(14)17/h3-6,13H2,1-2H3,(H2,14,17)
InChIKeyXLYDOJJYSIHXCB-UHFFFAOYSA-N
MW298.37 g/mol
LogP-0.03
Rot. Bonds3

About methyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate

methyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate (PubChem CID 103419338) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is methyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate
PubChem CID103419338
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Namemethyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CCN(C)CC2)sc(C(N)=O)c1N
InChIInChI=1S/C12H18N4O3S/c1-15-3-5-16(6-4-15)11-7(12(18)19-2)8(13)9(20-11)10(14)17/h3-6,13H2,1-2H3,(H2,14,17)
InChIKeyXLYDOJJYSIHXCB-UHFFFAOYSA-N
XLogP-0.03
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate
CID 103418422
methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate
CID 103525672
methyl 4-amino-5-carbamoyl-2-(4,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103421714
3-amino-4-N-methyl-5-(4-methylpiperazin-1-yl)thiophene-2,4-dicarboxamide
CID 103419370
methyl 4-amino-5-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 103421979
methyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate
CID 103419607
methyl 3-amino-4-carbamoyl-5-morpholin-4-ylthiophene-2-carboxylate
CID 103419080
methyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate
CID 103420612
methyl 5-acetyl-4-amino-2-piperazin-1-ylthiophene-3-carboxylate
CID 103524937
ethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate
CID 103418440
dimethyl 3-amino-5-(3,3-dimethylpyrrolidin-1-yl)thiophene-2,4-dicarboxylate
CID 103505574
4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate
CID 103418425

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate (CID 103419338) is methyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate is COC(=O)c1c(N2CCN(C)CC2)sc(C(N)=O)c1N.
What is the InChIKey of methyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate?
The InChIKey is XLYDOJJYSIHXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-15-3-5-16(6-4-15)11-7(12(18)19-2)8(13)9(20-11)10(14)17/h3-6,13H2,1-2H3,(H2,14,17).
What are the key properties of methyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate?
methyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate has a molecular weight of 298.37 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate is sourced from PubChem (CID 103419338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).