methyl 4-amino-5-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate

C13H20N4O3S — CID 103421979

IUPACmethyl 4-amino-5-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CCC(N(C)C)C2)sc(C(N)=O)c1N
InChIInChI=1S/C13H20N4O3S/c1-16(2)7-4-5-17(6-7)12-8(13(19)20-3)9(14)10(21-12)11(15)18/h7H,4-6,14H2,1-3H3,(H2,15,18)
InChIKeyKLHLRCOOISBMLI-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.36
Rot. Bonds4

About methyl 4-amino-5-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate

methyl 4-amino-5-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate (PubChem CID 103421979) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is methyl 4-amino-5-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate
PubChem CID103421979
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Namemethyl 4-amino-5-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CCC(N(C)C)C2)sc(C(N)=O)c1N
InChIInChI=1S/C13H20N4O3S/c1-16(2)7-4-5-17(6-7)12-8(13(19)20-3)9(14)10(21-12)11(15)18/h7H,4-6,14H2,1-3H3,(H2,15,18)
InChIKeyKLHLRCOOISBMLI-UHFFFAOYSA-N
XLogP0.36
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate
CID 103525672
methyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate
CID 103418422
methyl 4-amino-5-carbamoyl-2-(4,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103421714
methyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate
CID 103419338
methyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate
CID 103525742
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
methyl 4-amino-2-(3-aminopyrrolidin-1-yl)-5-(ethylcarbamoyl)thiophene-3-carboxylate
CID 103525739
dimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate
CID 103507454
ethyl 4-amino-5-carbamoyl-2-(4-methylpiperidin-1-yl)thiophene-3-carboxylate
CID 103418841
methyl 3-amino-5-[3-(dimethylamino)piperidin-1-yl]-1,2-thiazole-4-carboxylate
CID 103382204

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-5-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate (CID 103421979) is methyl 4-amino-5-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate is COC(=O)c1c(N2CCC(N(C)C)C2)sc(C(N)=O)c1N.
What is the InChIKey of methyl 4-amino-5-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate?
The InChIKey is KLHLRCOOISBMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-16(2)7-4-5-17(6-7)12-8(13(19)20-3)9(14)10(21-12)11(15)18/h7H,4-6,14H2,1-3H3,(H2,15,18).
What are the key properties of methyl 4-amino-5-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate?
methyl 4-amino-5-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate has a molecular weight of 312.40 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate is sourced from PubChem (CID 103421979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).