2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C22H17FN4O2S2 — CID 43031962

IUPAC2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CSc1ncc(-c2ccc(F)cc2)[nH]1)N1N=C(c2cccs2)CC1c1ccco1
InChIInChI=1S/C22H17FN4O2S2/c23-15-7-5-14(6-8-15)17-12-24-22(25-17)31-13-21(28)27-18(19-3-1-9-29-19)11-16(26-27)20-4-2-10-30-20/h1-10,12,18H,11,13H2,(H,24,25)
InChIKeyOAYUKBBPDNETIW-UHFFFAOYSA-N
MW452.54 g/mol
LogP5.34
Rot. Bonds6

About 2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 43031962) has the molecular formula C22H17FN4O2S2 and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID43031962
Molecular FormulaC22H17FN4O2S2
Molecular Weight452.54 g/mol
Exact Mass452.08
IUPAC Name2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CSc1ncc(-c2ccc(F)cc2)[nH]1)N1N=C(c2cccs2)CC1c1ccco1
InChIInChI=1S/C22H17FN4O2S2/c23-15-7-5-14(6-8-15)17-12-24-22(25-17)31-13-21(28)27-18(19-3-1-9-29-19)11-16(26-27)20-4-2-10-30-20/h1-10,12,18H,11,13H2,(H,24,25)
InChIKeyOAYUKBBPDNETIW-UHFFFAOYSA-N
XLogP5.34
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-tert-Butyl-thiazol-2-yl)-2-[1-furan-2-ylmethyl-5-(4-methoxy-phenyl)-1H-imidazol-2-ylsulfanyl]-acetamide
CID 1451092
2-[5-(4-Fluoro-phenyl)-1H-imidazol-2-ylsulfanyl]-N-furan-2-ylmethyl-acetamide
CID 649091
2-(1-Furan-2-ylmethyl-5-phenyl-1H-imidazol-2-ylsulfanyl)-N-(5-methyl-thiazol-2-yl)-acetamide
CID 650898
2-[5-(4-Fluoro-phenyl)-1-furan-2-ylmethyl-1H-imidazol-2-ylsulfanyl]-N-thiazol-2-yl-acetamide
CID 656147
N-(2-{[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl}ethyl)furan-2-carboxamide
CID 16800587
2-((1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1H-imidazol-2-yl)thio)-N-(4-methylthiazol-2-yl)acetamide
CID 46916329
1-[(4S)-4-(5-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 169163708
1-[(4R)-4-(5-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 169163713
1-[(4S)-4-(4-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 169163770
1-[(4R)-4-(4-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 169164018
1-[(4R)-4-(6-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 169164221
1-[(4S)-4-(7-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 169164428

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 43031962) is 2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is O=C(CSc1ncc(-c2ccc(F)cc2)[nH]1)N1N=C(c2cccs2)CC1c1ccco1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is OAYUKBBPDNETIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2S2/c23-15-7-5-14(6-8-15)17-12-24-22(25-17)31-13-21(28)27-18(19-3-1-9-29-19)11-16(26-27)20-4-2-10-30-20/h1-10,12,18H,11,13H2,(H,24,25).
What are the key properties of 2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 452.54 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 43031962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).