methyl 4-amino-5-carbamoyl-2-(thiophen-2-ylmethylamino)thiophene-3-carboxylate

C12H13N3O3S2 — CID 103427232

IUPACmethyl 4-amino-5-carbamoyl-2-(thiophen-2-ylmethylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NCc2cccs2)sc(C(N)=O)c1N
InChIInChI=1S/C12H13N3O3S2/c1-18-12(17)7-8(13)9(10(14)16)20-11(7)15-5-6-3-2-4-19-6/h2-4,15H,5,13H2,1H3,(H2,14,16)
InChIKeyMERLCZFHZFGJHW-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.89
Rot. Bonds5

About methyl 4-amino-5-carbamoyl-2-(thiophen-2-ylmethylamino)thiophene-3-carboxylate

methyl 4-amino-5-carbamoyl-2-(thiophen-2-ylmethylamino)thiophene-3-carboxylate (PubChem CID 103427232) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is methyl 4-amino-5-carbamoyl-2-(thiophen-2-ylmethylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-carbamoyl-2-(thiophen-2-ylmethylamino)thiophene-3-carboxylate
PubChem CID103427232
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Namemethyl 4-amino-5-carbamoyl-2-(thiophen-2-ylmethylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NCc2cccs2)sc(C(N)=O)c1N
InChIInChI=1S/C12H13N3O3S2/c1-18-12(17)7-8(13)9(10(14)16)20-11(7)15-5-6-3-2-4-19-6/h2-4,15H,5,13H2,1H3,(H2,14,16)
InChIKeyMERLCZFHZFGJHW-UHFFFAOYSA-N
XLogP1.89
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-amino-5-(thiophen-2-ylmethylamino)thiophene-2,4-dicarboxylate
CID 103427207
3-amino-2-N,4-N-dimethyl-5-(thiophen-2-ylmethylamino)thiophene-2,4-dicarboxamide
CID 103427267
methyl 4-amino-5-carbamoyl-2-(3-methylbut-2-enylamino)thiophene-3-carboxylate
CID 106199151
methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate
CID 113332550
dimethyl 3-amino-5-(1,2,4-oxadiazol-3-ylmethylamino)thiophene-2,4-dicarboxylate
CID 106412893
2-(thiophen-2-ylmethylamino)benzamide
CID 83291253
2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate
CID 103423073
5-(thiophen-2-ylmethylamino)benzene-1,3-dicarboxamide
CID 28711815
4-O-ethyl 2-O-methyl 3-amino-5-(ethylamino)thiophene-2,4-dicarboxylate
CID 103424477
2-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 54891569
N-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5140977
5-acetyl-4-amino-2-(pyridin-4-ylmethylamino)thiophene-3-carboxamide
CID 103426726

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-carbamoyl-2-(thiophen-2-ylmethylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-5-carbamoyl-2-(thiophen-2-ylmethylamino)thiophene-3-carboxylate (CID 103427232) is methyl 4-amino-5-carbamoyl-2-(thiophen-2-ylmethylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-carbamoyl-2-(thiophen-2-ylmethylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-carbamoyl-2-(thiophen-2-ylmethylamino)thiophene-3-carboxylate is COC(=O)c1c(NCc2cccs2)sc(C(N)=O)c1N.
What is the InChIKey of methyl 4-amino-5-carbamoyl-2-(thiophen-2-ylmethylamino)thiophene-3-carboxylate?
The InChIKey is MERLCZFHZFGJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c1-18-12(17)7-8(13)9(10(14)16)20-11(7)15-5-6-3-2-4-19-6/h2-4,15H,5,13H2,1H3,(H2,14,16).
What are the key properties of methyl 4-amino-5-carbamoyl-2-(thiophen-2-ylmethylamino)thiophene-3-carboxylate?
methyl 4-amino-5-carbamoyl-2-(thiophen-2-ylmethylamino)thiophene-3-carboxylate has a molecular weight of 311.39 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-carbamoyl-2-(thiophen-2-ylmethylamino)thiophene-3-carboxylate is sourced from PubChem (CID 103427232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).