1-[3-amino-5-[3-(diethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone

C15H25N3OS2 — CID 103422018

IUPAC1-[3-amino-5-[3-(diethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone
SMILESCCN(CC)C1CCN(c2sc(C(C)=O)c(N)c2SC)C1
InChIInChI=1S/C15H25N3OS2/c1-5-17(6-2)11-7-8-18(9-11)15-14(20-4)12(16)13(21-15)10(3)19/h11H,5-9,16H2,1-4H3
InChIKeyGVPVFJHYDSUEEN-UHFFFAOYSA-N
MW327.52 g/mol
LogP3.18
Rot. Bonds6

About 1-[3-amino-5-[3-(diethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone

1-[3-amino-5-[3-(diethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone (PubChem CID 103422018) has the molecular formula C15H25N3OS2 and a molecular weight of 327.52 g/mol. Its IUPAC name is 1-[3-amino-5-[3-(diethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-5-[3-(diethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone
PubChem CID103422018
Molecular FormulaC15H25N3OS2
Molecular Weight327.52 g/mol
Exact Mass327.14
IUPAC Name1-[3-amino-5-[3-(diethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone
SMILESCCN(CC)C1CCN(c2sc(C(C)=O)c(N)c2SC)C1
InChIInChI=1S/C15H25N3OS2/c1-5-17(6-2)11-7-8-18(9-11)15-14(20-4)12(16)13(21-15)10(3)19/h11H,5-9,16H2,1-4H3
InChIKeyGVPVFJHYDSUEEN-UHFFFAOYSA-N
XLogP3.18
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-amino-5-(3-ethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone
CID 103509067
1-[3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103421956
3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide
CID 103421986
1-[3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone
CID 103419298
ethyl 3-amino-4-methylsulfanyl-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103506287
3-amino-5-(3-hydroxypyrrolidin-1-yl)-N,N-dimethyl-4-methylsulfanylthiophene-2-carboxamide
CID 103421577
ethyl 3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103542466
1-[3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone
CID 103421518
1-[3-amino-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone
CID 103418048
methyl 3-amino-5-(3,4-dimethylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103507217
3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103542403
1-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103505876

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-[3-(diethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-5-[3-(diethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone (CID 103422018) is 1-[3-amino-5-[3-(diethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-5-[3-(diethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-5-[3-(diethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone is CCN(CC)C1CCN(c2sc(C(C)=O)c(N)c2SC)C1.
What is the InChIKey of 1-[3-amino-5-[3-(diethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone?
The InChIKey is GVPVFJHYDSUEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS2/c1-5-17(6-2)11-7-8-18(9-11)15-14(20-4)12(16)13(21-15)10(3)19/h11H,5-9,16H2,1-4H3.
What are the key properties of 1-[3-amino-5-[3-(diethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone?
1-[3-amino-5-[3-(diethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone has a molecular weight of 327.52 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-[3-(diethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone is sourced from PubChem (CID 103422018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).