methyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate

C11H16N4O3S — CID 103525742

IUPACmethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCC(N)C2)c(C(N)=O)c1N
InChIInChI=1S/C11H16N4O3S/c1-18-11(17)8-7(13)6(9(14)16)10(19-8)15-3-2-5(12)4-15/h5H,2-4,12-13H2,1H3,(H2,14,16)
InChIKeyWUAMJWWPCWXAOU-UHFFFAOYSA-N
MW284.34 g/mol
LogP-0.25
Rot. Bonds3

About methyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate

methyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate (PubChem CID 103525742) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is methyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate
PubChem CID103525742
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Namemethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCC(N)C2)c(C(N)=O)c1N
InChIInChI=1S/C11H16N4O3S/c1-18-11(17)8-7(13)6(9(14)16)10(19-8)15-3-2-5(12)4-15/h5H,2-4,12-13H2,1H3,(H2,14,16)
InChIKeyWUAMJWWPCWXAOU-UHFFFAOYSA-N
XLogP-0.25
TPSA124.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-5-(3-aminopyrrolidin-1-yl)-2-N-methylthiophene-2,4-dicarboxamide
CID 103525709
methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate
CID 103525672
methyl 3-amino-4-carbamoyl-5-[3-(hydroxymethyl)piperidin-1-yl]thiophene-2-carboxylate
CID 103418259
methyl 4-amino-2-(3-aminopyrrolidin-1-yl)-5-(ethylcarbamoyl)thiophene-3-carboxylate
CID 103525739
3-amino-5-(3-aminopyrrolidin-1-yl)-4-methoxythiophene-2-carboxamide
CID 103525772
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-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 103421979
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 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate
CID 103421580
methyl 3-amino-4-cyano-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate
CID 103507257

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate (CID 103525742) is methyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate is COC(=O)c1sc(N2CCC(N)C2)c(C(N)=O)c1N.
What is the InChIKey of methyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate?
The InChIKey is WUAMJWWPCWXAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c1-18-11(17)8-7(13)6(9(14)16)10(19-8)15-3-2-5(12)4-15/h5H,2-4,12-13H2,1H3,(H2,14,16).
What are the key properties of methyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate?
methyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate has a molecular weight of 284.34 g/mol, XLogP of -0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate is sourced from PubChem (CID 103525742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).