3-amino-N-ethyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide

C13H21N3O2S2 — CID 103417310

IUPAC3-amino-N-ethyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
SMILESCCNC(=O)c1sc(N2CCC(C)(O)C2)c(SC)c1N
InChIInChI=1S/C13H21N3O2S2/c1-4-15-11(17)9-8(14)10(19-3)12(20-9)16-6-5-13(2,18)7-16/h18H,4-7,14H2,1-3H3,(H,15,17)
InChIKeyPLZORUGPPZDJRH-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.76
Rot. Bonds4

About 3-amino-N-ethyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide

3-amino-N-ethyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide (PubChem CID 103417310) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 3-amino-N-ethyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-ethyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
PubChem CID103417310
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Name3-amino-N-ethyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
SMILESCCNC(=O)c1sc(N2CCC(C)(O)C2)c(SC)c1N
InChIInChI=1S/C13H21N3O2S2/c1-4-15-11(17)9-8(14)10(19-3)12(20-9)16-6-5-13(2,18)7-16/h18H,4-7,14H2,1-3H3,(H,15,17)
InChIKeyPLZORUGPPZDJRH-UHFFFAOYSA-N
XLogP1.76
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-ethyl-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103506559
3-amino-N-ethyl-5-(4-ethylpiperazin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103418732
methyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103505518
3-amino-N-cyclopropyl-5-(3,3-dimethylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103505566
1-[3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103506558
3-amino-N-ethyl-5-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylthiophene-2-carboxamide
CID 103418251
methyl 3-amino-5-(4-hydroxy-4-methylazepan-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 107409250
3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanyl-N-propylthiophene-2-carboxamide
CID 103419384
3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxy-N-prop-2-enylthiophene-2-carboxamide
CID 103417307
3-amino-5-(3,4-dimethylpyrrolidin-1-yl)-4-methylsulfanyl-N-propylthiophene-2-carboxamide
CID 103506771
1-[3-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylsulfanylthiophen-2-yl]ethanone
CID 107460391
methyl 4-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate
CID 103417361

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-ethyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide?
The IUPAC name of 3-amino-N-ethyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide (CID 103417310) is 3-amino-N-ethyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-ethyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-ethyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide is CCNC(=O)c1sc(N2CCC(C)(O)C2)c(SC)c1N.
What is the InChIKey of 3-amino-N-ethyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide?
The InChIKey is PLZORUGPPZDJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-4-15-11(17)9-8(14)10(19-3)12(20-9)16-6-5-13(2,18)7-16/h18H,4-7,14H2,1-3H3,(H,15,17).
What are the key properties of 3-amino-N-ethyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide?
3-amino-N-ethyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide has a molecular weight of 315.46 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-ethyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide is sourced from PubChem (CID 103417310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).