methyl 4-amino-2-[2-(dimethylamino)ethylamino]-5-(dimethylcarbamoyl)thiophene-3-carboxylate

C13H22N4O3S — CID 103424361

IUPACmethyl 4-amino-2-[2-(dimethylamino)ethylamino]-5-(dimethylcarbamoyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NCCN(C)C)sc(C(=O)N(C)C)c1N
InChIInChI=1S/C13H22N4O3S/c1-16(2)7-6-15-11-8(13(19)20-5)9(14)10(21-11)12(18)17(3)4/h15H,6-7,14H2,1-5H3
InChIKeyXLWXCSDOGFMWSP-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.79
Rot. Bonds6

About methyl 4-amino-2-[2-(dimethylamino)ethylamino]-5-(dimethylcarbamoyl)thiophene-3-carboxylate

methyl 4-amino-2-[2-(dimethylamino)ethylamino]-5-(dimethylcarbamoyl)thiophene-3-carboxylate (PubChem CID 103424361) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 4-amino-2-[2-(dimethylamino)ethylamino]-5-(dimethylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-[2-(dimethylamino)ethylamino]-5-(dimethylcarbamoyl)thiophene-3-carboxylate
PubChem CID103424361
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Namemethyl 4-amino-2-[2-(dimethylamino)ethylamino]-5-(dimethylcarbamoyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NCCN(C)C)sc(C(=O)N(C)C)c1N
InChIInChI=1S/C13H22N4O3S/c1-16(2)7-6-15-11-8(13(19)20-5)9(14)10(21-11)12(18)17(3)4/h15H,6-7,14H2,1-5H3
InChIKeyXLWXCSDOGFMWSP-UHFFFAOYSA-N
XLogP0.79
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-O-ethyl 2-O-methyl 3-amino-5-[2-(dimethylamino)ethylamino]thiophene-2,4-dicarboxylate
CID 103424347
methyl 3-amino-4-carbamoyl-5-[2-(dimethylamino)ethylamino]thiophene-2-carboxylate
CID 103424350
methyl 4-amino-5-(cyclopropanecarbonyl)-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate
CID 103424345
3-amino-5-[2-(dimethylamino)ethylamino]-N,N-dimethyl-4-propan-2-yloxythiophene-2-carboxamide
CID 103424329
methyl 4-amino-5-cyano-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate
CID 103424377
ethyl 4-amino-2-[2-(dimethylamino)ethylamino]-5-propanoylthiophene-3-carboxylate
CID 103424394
2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate
CID 103423073
3-amino-2-N,2-N,4-N-trimethyl-5-(propylamino)thiophene-2,4-dicarboxamide
CID 103423183
methyl 3-amino-5-[2-(dimethylamino)ethylamino]-1,2-thiazole-4-carboxylate
CID 103382318
methyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate
CID 103423447
methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate
CID 103425363
methyl 4-amino-2-(2,2-difluoroethylamino)-5-(propylcarbamoyl)thiophene-3-carboxylate
CID 103505674

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[2-(dimethylamino)ethylamino]-5-(dimethylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-2-[2-(dimethylamino)ethylamino]-5-(dimethylcarbamoyl)thiophene-3-carboxylate (CID 103424361) is methyl 4-amino-2-[2-(dimethylamino)ethylamino]-5-(dimethylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-2-[2-(dimethylamino)ethylamino]-5-(dimethylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-2-[2-(dimethylamino)ethylamino]-5-(dimethylcarbamoyl)thiophene-3-carboxylate is COC(=O)c1c(NCCN(C)C)sc(C(=O)N(C)C)c1N.
What is the InChIKey of methyl 4-amino-2-[2-(dimethylamino)ethylamino]-5-(dimethylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is XLWXCSDOGFMWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-16(2)7-6-15-11-8(13(19)20-5)9(14)10(21-11)12(18)17(3)4/h15H,6-7,14H2,1-5H3.
What are the key properties of methyl 4-amino-2-[2-(dimethylamino)ethylamino]-5-(dimethylcarbamoyl)thiophene-3-carboxylate?
methyl 4-amino-2-[2-(dimethylamino)ethylamino]-5-(dimethylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[2-(dimethylamino)ethylamino]-5-(dimethylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 103424361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).