1-[3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]propan-1-one

C14H23N3OS2 — CID 103421956

IUPAC1-[3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(N2CCC(N(C)C)C2)c(SC)c1N
InChIInChI=1S/C14H23N3OS2/c1-5-10(18)12-11(15)13(19-4)14(20-12)17-7-6-9(8-17)16(2)3/h9H,5-8,15H2,1-4H3
InChIKeyAOUPRPVMQDGLPN-UHFFFAOYSA-N
MW313.49 g/mol
LogP2.79
Rot. Bonds5

About 1-[3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]propan-1-one

1-[3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]propan-1-one (PubChem CID 103421956) has the molecular formula C14H23N3OS2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-[3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]propan-1-one
PubChem CID103421956
Molecular FormulaC14H23N3OS2
Molecular Weight313.49 g/mol
Exact Mass313.13
IUPAC Name1-[3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(N2CCC(N(C)C)C2)c(SC)c1N
InChIInChI=1S/C14H23N3OS2/c1-5-10(18)12-11(15)13(19-4)14(20-12)17-7-6-9(8-17)16(2)3/h9H,5-8,15H2,1-4H3
InChIKeyAOUPRPVMQDGLPN-UHFFFAOYSA-N
XLogP2.79
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide
CID 103421986
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
1-[3-amino-5-[3-(diethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone
CID 103422018
1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-amino-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103505428
1-[3-amino-5-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103418501
3-amino-5-(3-hydroxypyrrolidin-1-yl)-N,N-dimethyl-4-methylsulfanylthiophene-2-carboxamide
CID 103421577
ethyl 3-amino-4-methylsulfanyl-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103506287
ethyl 3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103542466
1-[3-amino-5-(3-ethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone
CID 103509067
[3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone
CID 103418357
3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103542403
methyl 3-amino-5-(3,4-dimethylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103507217

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]propan-1-one (CID 103421956) is 1-[3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]propan-1-one is CCC(=O)c1sc(N2CCC(N(C)C)C2)c(SC)c1N.
What is the InChIKey of 1-[3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]propan-1-one?
The InChIKey is AOUPRPVMQDGLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS2/c1-5-10(18)12-11(15)13(19-4)14(20-12)17-7-6-9(8-17)16(2)3/h9H,5-8,15H2,1-4H3.
What are the key properties of 1-[3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]propan-1-one?
1-[3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]propan-1-one has a molecular weight of 313.49 g/mol, XLogP of 2.79, 5 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-(dimethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]propan-1-one is sourced from PubChem (CID 103421956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).