methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylthiomorpholin-4-yl)thiophene-3-carboxylate

C13H19N3O3S2 — CID 103507480

IUPACmethyl 4-amino-5-(methylcarbamoyl)-2-(2-methylthiomorpholin-4-yl)thiophene-3-carboxylate
SMILESCNC(=O)c1sc(N2CCSC(C)C2)c(C(=O)OC)c1N
InChIInChI=1S/C13H19N3O3S2/c1-7-6-16(4-5-20-7)12-8(13(18)19-3)9(14)10(21-12)11(17)15-2/h7H,4-6,14H2,1-3H3,(H,15,17)
InChIKeyZCJRNEWDJRNNDP-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.42
Rot. Bonds3

About methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylthiomorpholin-4-yl)thiophene-3-carboxylate

methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylthiomorpholin-4-yl)thiophene-3-carboxylate (PubChem CID 103507480) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylthiomorpholin-4-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-(methylcarbamoyl)-2-(2-methylthiomorpholin-4-yl)thiophene-3-carboxylate
PubChem CID103507480
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Namemethyl 4-amino-5-(methylcarbamoyl)-2-(2-methylthiomorpholin-4-yl)thiophene-3-carboxylate
SMILESCNC(=O)c1sc(N2CCSC(C)C2)c(C(=O)OC)c1N
InChIInChI=1S/C13H19N3O3S2/c1-7-6-16(4-5-20-7)12-8(13(18)19-3)9(14)10(21-12)11(17)15-2/h7H,4-6,14H2,1-3H3,(H,15,17)
InChIKeyZCJRNEWDJRNNDP-UHFFFAOYSA-N
XLogP1.42
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate
CID 103507454
3-amino-4-cyclopropyl-N-methyl-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxamide
CID 103507499
methyl 3-amino-4-methylsulfonyl-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxylate
CID 103507508
3-amino-N-cyclopropyl-4-methoxy-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxamide
CID 103507469
methyl 3-amino-4-(methylcarbamoyl)-5-(3-methylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103509689
methyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103507212
methyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate
CID 103418422
3-amino-2-N-methyl-5-thiomorpholin-4-ylthiophene-2,4-dicarboxamide
CID 103418473
methyl 4-amino-2-(3-aminopyrrolidin-1-yl)-5-(ethylcarbamoyl)thiophene-3-carboxylate
CID 103525739
3-amino-5-(3-aminopyrrolidin-1-yl)-2-N-methylthiophene-2,4-dicarboxamide
CID 103525709
methyl 3-amino-4-(methylcarbamoyl)-5-morpholin-4-ylthiophene-2-carboxylate
CID 103419039
methyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate
CID 103421580

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylthiomorpholin-4-yl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylthiomorpholin-4-yl)thiophene-3-carboxylate (CID 103507480) is methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylthiomorpholin-4-yl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylthiomorpholin-4-yl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylthiomorpholin-4-yl)thiophene-3-carboxylate is CNC(=O)c1sc(N2CCSC(C)C2)c(C(=O)OC)c1N.
What is the InChIKey of methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylthiomorpholin-4-yl)thiophene-3-carboxylate?
The InChIKey is ZCJRNEWDJRNNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-7-6-16(4-5-20-7)12-8(13(18)19-3)9(14)10(21-12)11(17)15-2/h7H,4-6,14H2,1-3H3,(H,15,17).
What are the key properties of methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylthiomorpholin-4-yl)thiophene-3-carboxylate?
methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylthiomorpholin-4-yl)thiophene-3-carboxylate has a molecular weight of 329.45 g/mol, XLogP of 1.42, 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-(methylcarbamoyl)-2-(2-methylthiomorpholin-4-yl)thiophene-3-carboxylate is sourced from PubChem (CID 103507480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).