(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one

C21H23N5O2S — CID 2524242

IUPAC(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
SMILESCc1cc(C)n2nc(S[C@@H](C)C(=O)c3cc(C)n(Cc4ccco4)c3C)nc2n1
InChIInChI=1S/C21H23N5O2S/c1-12-9-14(3)26-20(22-12)23-21(24-26)29-16(5)19(27)18-10-13(2)25(15(18)4)11-17-7-6-8-28-17/h6-10,16H,11H2,1-5H3/t16-/m0/s1
InChIKeyXHLGIZLXSGZZRC-INIZCTEOSA-N
MW409.52 g/mol
LogP4.16
Rot. Bonds6

About (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one

(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one (PubChem CID 2524242) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
PubChem CID2524242
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
SMILESCc1cc(C)n2nc(S[C@@H](C)C(=O)c3cc(C)n(Cc4ccco4)c3C)nc2n1
InChIInChI=1S/C21H23N5O2S/c1-12-9-14(3)26-20(22-12)23-21(24-26)29-16(5)19(27)18-10-13(2)25(15(18)4)11-17-7-6-8-28-17/h6-10,16H,11H2,1-5H3/t16-/m0/s1
InChIKeyXHLGIZLXSGZZRC-INIZCTEOSA-N
XLogP4.16
TPSA78.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one with MolForge

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Related Compounds

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(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 8010810
(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 8663308
(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one
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CID 41155758
(2R)-N-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 2437993
1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
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(2R)-1-(3,4-difluorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propan-1-one
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1-(furan-2-ylmethyl)-2,5-dimethyl-N-(5-methylhexan-2-yl)pyrrole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The IUPAC name of (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one (CID 2524242) is (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The canonical SMILES for (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one is Cc1cc(C)n2nc(S[C@@H](C)C(=O)c3cc(C)n(Cc4ccco4)c3C)nc2n1.
What is the InChIKey of (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The InChIKey is XHLGIZLXSGZZRC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-12-9-14(3)26-20(22-12)23-21(24-26)29-16(5)19(27)18-10-13(2)25(15(18)4)11-17-7-6-8-28-17/h6-10,16H,11H2,1-5H3/t16-/m0/s1.
What are the key properties of (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one has a molecular weight of 409.52 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one is sourced from PubChem (CID 2524242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).