1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone

C23H20N4O2S2 — CID 41183357

IUPAC1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
SMILESCn1c(-c2ccccc2)cnc1SCC(=O)N1N=C(c2ccco2)C[C@H]1c1cccs1
InChIInChI=1S/C23H20N4O2S2/c1-26-19(16-7-3-2-4-8-16)14-24-23(26)31-15-22(28)27-18(21-10-6-12-30-21)13-17(25-27)20-9-5-11-29-20/h2-12,14,18H,13,15H2,1H3/t18-/m0/s1
InChIKeyUMJPFLNBGLTCND-SFHVURJKSA-N
MW448.57 g/mol
LogP5.21
Rot. Bonds6

About 1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone

1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone (PubChem CID 41183357) has the molecular formula C23H20N4O2S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
PubChem CID41183357
Molecular FormulaC23H20N4O2S2
Molecular Weight448.57 g/mol
Exact Mass448.10
IUPAC Name1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
SMILESCn1c(-c2ccccc2)cnc1SCC(=O)N1N=C(c2ccco2)C[C@H]1c1cccs1
InChIInChI=1S/C23H20N4O2S2/c1-26-19(16-7-3-2-4-8-16)14-24-23(26)31-15-22(28)27-18(21-10-6-12-30-21)13-17(25-27)20-9-5-11-29-20/h2-12,14,18H,13,15H2,1H3/t18-/m0/s1
InChIKeyUMJPFLNBGLTCND-SFHVURJKSA-N
XLogP5.21
TPSA63.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 39907865
2-(1-ethylimidazol-2-yl)sulfanyl-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 51320056
2-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 43023660
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 55355802
2-(4-chlorophenyl)sulfanyl-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 46805616
2-(1-benzyltetrazol-5-yl)sulfanyl-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 42921041
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 51318266
2-chloro-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 4961662
1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone
CID 39907765
10-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 55356175
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 42897599
2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 31876766

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone (CID 41183357) is 1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone is Cn1c(-c2ccccc2)cnc1SCC(=O)N1N=C(c2ccco2)C[C@H]1c1cccs1.
What is the InChIKey of 1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone?
The InChIKey is UMJPFLNBGLTCND-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20N4O2S2/c1-26-19(16-7-3-2-4-8-16)14-24-23(26)31-15-22(28)27-18(21-10-6-12-30-21)13-17(25-27)20-9-5-11-29-20/h2-12,14,18H,13,15H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone?
1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone has a molecular weight of 448.57 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 41183357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).