1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone

C17H17N3O2S — CID 2083029

IUPAC1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESCc1cc(C(=O)CSc2ncccn2)c(C)n1Cc1ccco1
InChIInChI=1S/C17H17N3O2S/c1-12-9-15(13(2)20(12)10-14-5-3-8-22-14)16(21)11-23-17-18-6-4-7-19-17/h3-9H,10-11H2,1-2H3
InChIKeyLEXHQYYEOGWFKR-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.51
Rot. Bonds6

About 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone

1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 2083029) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
PubChem CID2083029
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESCc1cc(C(=O)CSc2ncccn2)c(C)n1Cc1ccco1
InChIInChI=1S/C17H17N3O2S/c1-12-9-15(13(2)20(12)10-14-5-3-8-22-14)16(21)11-23-17-18-6-4-7-19-17/h3-9H,10-11H2,1-2H3
InChIKeyLEXHQYYEOGWFKR-UHFFFAOYSA-N
XLogP3.51
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-{[4-(2-furylmethyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 1242286
2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 1154984
4-(5-Furan-2-yl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-pyridine
CID 647418
3-[(4-Fluorophenyl)methylthio]-4-(2-furylmethyl)-5-(3-pyridyl)-1,2,4-triazole
CID 662653
2-[5-[(4-Tert-butylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 2482316
3-[4-(furan-2-ylmethyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
CID 5389585
2-Benzylsulfanyl-1-furan-2-ylmethyl-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470306
2-(2-Fluoro-benzylsulfanyl)-1-furan-2-ylmethyl-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470375
2-(3-Fluoro-benzylsulfanyl)-1-furan-2-ylmethyl-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470516
3-[5-Furan-2-yl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-pyridine
CID 646468
2-{[4-(furan-2-ylmethyl)-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 662141
2-[[4-(Furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 662262

Frequently Asked Questions

What is the IUPAC name of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone (CID 2083029) is 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone is Cc1cc(C(=O)CSc2ncccn2)c(C)n1Cc1ccco1.
What is the InChIKey of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is LEXHQYYEOGWFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-12-9-15(13(2)20(12)10-14-5-3-8-22-14)16(21)11-23-17-18-6-4-7-19-17/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone?
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 327.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 2083029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).