(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

C16H19N5O2S — CID 8010810

IUPAC(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
SMILESCc1cc(C(=O)[C@H](C)Sc2n[nH]c(N)n2)c(C)n1Cc1ccco1
InChIInChI=1S/C16H19N5O2S/c1-9-7-13(10(2)21(9)8-12-5-4-6-23-12)14(22)11(3)24-16-18-15(17)19-20-16/h4-7,11H,8H2,1-3H3,(H3,17,18,19,20)/t11-/m0/s1
InChIKeyLEFXYWHBMJLKAH-NSHDSACASA-N
MW345.43 g/mol
LogP2.81
Rot. Bonds6

About (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

(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 (PubChem CID 8010810) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID8010810
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name(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
SMILESCc1cc(C(=O)[C@H](C)Sc2n[nH]c(N)n2)c(C)n1Cc1ccco1
InChIInChI=1S/C16H19N5O2S/c1-9-7-13(10(2)21(9)8-12-5-4-6-23-12)14(22)11(3)24-16-18-15(17)19-20-16/h4-7,11H,8H2,1-3H3,(H3,17,18,19,20)/t11-/m0/s1
InChIKeyLEFXYWHBMJLKAH-NSHDSACASA-N
XLogP2.81
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

(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
(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
CID 8605535
(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 41155758
1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7129212
[(2S)-1-amino-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732292
(2S)-2-(4-acetylpiperazin-1-yl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 9276152
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxamide
CID 56836781
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819863
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-8-yloxyethanone
CID 4882543
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507526
[(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 7812995

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C(=O)[C@H](C)Sc2n[nH]c(N)n2)c(C)n1Cc1ccco1.
What is the InChIKey of (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?
The InChIKey is LEFXYWHBMJLKAH-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-9-7-13(10(2)21(9)8-12-5-4-6-23-12)14(22)11(3)24-16-18-15(17)19-20-16/h4-7,11H,8H2,1-3H3,(H3,17,18,19,20)/t11-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 345.43 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 8010810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).