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

C13H20N4O3S — CID 103525739

IUPACmethyl 4-amino-2-(3-aminopyrrolidin-1-yl)-5-(ethylcarbamoyl)thiophene-3-carboxylate
SMILESCCNC(=O)c1sc(N2CCC(N)C2)c(C(=O)OC)c1N
InChIInChI=1S/C13H20N4O3S/c1-3-16-11(18)10-9(15)8(13(19)20-2)12(21-10)17-5-4-7(14)6-17/h7H,3-6,14-15H2,1-2H3,(H,16,18)
InChIKeyKWOLPNYMYDQEKS-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.40
Rot. Bonds4

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

methyl 4-amino-2-(3-aminopyrrolidin-1-yl)-5-(ethylcarbamoyl)thiophene-3-carboxylate (PubChem CID 103525739) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is methyl 4-amino-2-(3-aminopyrrolidin-1-yl)-5-(ethylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(3-aminopyrrolidin-1-yl)-5-(ethylcarbamoyl)thiophene-3-carboxylate
PubChem CID103525739
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Namemethyl 4-amino-2-(3-aminopyrrolidin-1-yl)-5-(ethylcarbamoyl)thiophene-3-carboxylate
SMILESCCNC(=O)c1sc(N2CCC(N)C2)c(C(=O)OC)c1N
InChIInChI=1S/C13H20N4O3S/c1-3-16-11(18)10-9(15)8(13(19)20-2)12(21-10)17-5-4-7(14)6-17/h7H,3-6,14-15H2,1-2H3,(H,16,18)
InChIKeyKWOLPNYMYDQEKS-UHFFFAOYSA-N
XLogP0.40
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate
CID 103525742
3-amino-5-(4-aminopiperidin-1-yl)-N-ethyl-4-methoxythiophene-2-carboxamide
CID 103525626
methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate
CID 103525672
3-amino-N-ethyl-5-(3-ethylpyrrolidin-1-yl)-4-methoxythiophene-2-carboxamide
CID 103506114
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 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate
CID 103421661
3-amino-5-(3-aminopyrrolidin-1-yl)-2-N-methylthiophene-2,4-dicarboxamide
CID 103525709
methyl 4-amino-5-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 103421979
3-amino-4-cyano-N-ethyl-5-(4-hydroxypiperidin-1-yl)thiophene-2-carboxamide
CID 103418581
methyl 3-amino-4-(methylcarbamoyl)-5-(3-methylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103509689
methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylthiomorpholin-4-yl)thiophene-3-carboxylate
CID 103507480

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(3-aminopyrrolidin-1-yl)-5-(ethylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-2-(3-aminopyrrolidin-1-yl)-5-(ethylcarbamoyl)thiophene-3-carboxylate (CID 103525739) is methyl 4-amino-2-(3-aminopyrrolidin-1-yl)-5-(ethylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(3-aminopyrrolidin-1-yl)-5-(ethylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-2-(3-aminopyrrolidin-1-yl)-5-(ethylcarbamoyl)thiophene-3-carboxylate is CCNC(=O)c1sc(N2CCC(N)C2)c(C(=O)OC)c1N.
What is the InChIKey of methyl 4-amino-2-(3-aminopyrrolidin-1-yl)-5-(ethylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is KWOLPNYMYDQEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-3-16-11(18)10-9(15)8(13(19)20-2)12(21-10)17-5-4-7(14)6-17/h7H,3-6,14-15H2,1-2H3,(H,16,18).
What are the key properties of methyl 4-amino-2-(3-aminopyrrolidin-1-yl)-5-(ethylcarbamoyl)thiophene-3-carboxylate?
methyl 4-amino-2-(3-aminopyrrolidin-1-yl)-5-(ethylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 312.40 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(3-aminopyrrolidin-1-yl)-5-(ethylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 103525739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).