methyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate

C11H15N3O3S2 — CID 103418422

IUPACmethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CCSCC2)sc(C(N)=O)c1N
InChIInChI=1S/C11H15N3O3S2/c1-17-11(16)6-7(12)8(9(13)15)19-10(6)14-2-4-18-5-3-14/h2-5,12H2,1H3,(H2,13,15)
InChIKeyWSBKHEIJGJXXMK-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.77
Rot. Bonds3

About methyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate

methyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate (PubChem CID 103418422) has the molecular formula C11H15N3O3S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate
PubChem CID103418422
Molecular FormulaC11H15N3O3S2
Molecular Weight301.39 g/mol
Exact Mass301.06
IUPAC Namemethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CCSCC2)sc(C(N)=O)c1N
InChIInChI=1S/C11H15N3O3S2/c1-17-11(16)6-7(12)8(9(13)15)19-10(6)14-2-4-18-5-3-14/h2-5,12H2,1H3,(H2,13,15)
InChIKeyWSBKHEIJGJXXMK-UHFFFAOYSA-N
XLogP0.77
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate
CID 103419338
ethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate
CID 103418440
methyl 4-amino-5-carbamoyl-2-(4,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103421714
methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate
CID 103525672
4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate
CID 103418425
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
3-amino-2-N-methyl-5-thiomorpholin-4-ylthiophene-2,4-dicarboxamide
CID 103418473
methyl 3-amino-4-carbamoyl-5-morpholin-4-ylthiophene-2-carboxylate
CID 103419080
dimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate
CID 103507454
methyl 5-acetyl-4-amino-2-piperazin-1-ylthiophene-3-carboxylate
CID 103524937
dimethyl 3-amino-5-(3,3-dimethylpyrrolidin-1-yl)thiophene-2,4-dicarboxylate
CID 103505574

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate (CID 103418422) is methyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate is COC(=O)c1c(N2CCSCC2)sc(C(N)=O)c1N.
What is the InChIKey of methyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate?
The InChIKey is WSBKHEIJGJXXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S2/c1-17-11(16)6-7(12)8(9(13)15)19-10(6)14-2-4-18-5-3-14/h2-5,12H2,1H3,(H2,13,15).
What are the key properties of methyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate?
methyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 0.77, 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-thiomorpholin-4-ylthiophene-3-carboxylate is sourced from PubChem (CID 103418422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).