1-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C15H20N4OS2 — CID 95928288

IUPAC1-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCc1nc(SCCC(=O)N2CCC[C@H]2c2ccc(C)s2)n[nH]1
InChIInChI=1S/C15H20N4OS2/c1-10-5-6-13(22-10)12-4-3-8-19(12)14(20)7-9-21-15-16-11(2)17-18-15/h5-6,12H,3-4,7-9H2,1-2H3,(H,16,17,18)/t12-/m0/s1
InChIKeyMRNSLNIPUBVVSR-LBPRGKRZSA-N
MW336.49 g/mol
LogP3.33
Rot. Bonds5

About 1-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

1-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 95928288) has the molecular formula C15H20N4OS2 and a molecular weight of 336.49 g/mol. Its IUPAC name is 1-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID95928288
Molecular FormulaC15H20N4OS2
Molecular Weight336.49 g/mol
Exact Mass336.11
IUPAC Name1-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCc1nc(SCCC(=O)N2CCC[C@H]2c2ccc(C)s2)n[nH]1
InChIInChI=1S/C15H20N4OS2/c1-10-5-6-13(22-10)12-4-3-8-19(12)14(20)7-9-21-15-16-11(2)17-18-15/h5-6,12H,3-4,7-9H2,1-2H3,(H,16,17,18)/t12-/m0/s1
InChIKeyMRNSLNIPUBVVSR-LBPRGKRZSA-N
XLogP3.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one
CID 86952952
N-cyclobutyl-5-[1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidin-2-yl]thiophene-2-carboxamide
CID 45220874
4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid
CID 86779588
4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one
CID 86952883
2-(1-hydroxycyclohexyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone
CID 111538762
2-(4-chlorophenyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone
CID 86952955
1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 95896480
5-(3-methylphenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]pentan-1-one
CID 86952981
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284
(4-methylphenyl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
CID 86952989
ethyl 2-[[(2R)-2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate
CID 92503186
2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 146142957

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 95928288) is 1-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is Cc1nc(SCCC(=O)N2CCC[C@H]2c2ccc(C)s2)n[nH]1.
What is the InChIKey of 1-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is MRNSLNIPUBVVSR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N4OS2/c1-10-5-6-13(22-10)12-4-3-8-19(12)14(20)7-9-21-15-16-11(2)17-18-15/h5-6,12H,3-4,7-9H2,1-2H3,(H,16,17,18)/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
1-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 336.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 95928288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).