2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C20H16N4O2S2 — CID 40716500

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CSc1nc2ccccc2[nH]1)N1N=C(c2cccs2)C[C@@H]1c1ccco1
InChIInChI=1S/C20H16N4O2S2/c25-19(12-28-20-21-13-5-1-2-6-14(13)22-20)24-16(17-7-3-9-26-17)11-15(23-24)18-8-4-10-27-18/h1-10,16H,11-12H2,(H,21,22)/t16-/m1/s1
InChIKeyMSHRTDQKAKYZFU-MRXNPFEDSA-N
MW408.51 g/mol
LogP4.69
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 40716500) has the molecular formula C20H16N4O2S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID40716500
Molecular FormulaC20H16N4O2S2
Molecular Weight408.51 g/mol
Exact Mass408.07
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CSc1nc2ccccc2[nH]1)N1N=C(c2cccs2)C[C@@H]1c1ccco1
InChIInChI=1S/C20H16N4O2S2/c25-19(12-28-20-21-13-5-1-2-6-14(13)22-20)24-16(17-7-3-9-26-17)11-15(23-24)18-8-4-10-27-18/h1-10,16H,11-12H2,(H,21,22)/t16-/m1/s1
InChIKeyMSHRTDQKAKYZFU-MRXNPFEDSA-N
XLogP4.69
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-hydroxyphenyl)sulfanylethanone
CID 167748812
2-(2-fluorophenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 16520332
2-chloro-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 7128484
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 16525280
1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone
CID 42089026
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 26450734
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 16587875
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-methylpropylsulfanyl)ethanone
CID 55315409
2-(2-chloro-3-methylphenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 166392301
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 112783537
1-[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 40789919
4-amino-2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 40719505

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 40716500) is 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is O=C(CSc1nc2ccccc2[nH]1)N1N=C(c2cccs2)C[C@@H]1c1ccco1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is MSHRTDQKAKYZFU-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H16N4O2S2/c25-19(12-28-20-21-13-5-1-2-6-14(13)22-20)24-16(17-7-3-9-26-17)11-15(23-24)18-8-4-10-27-18/h1-10,16H,11-12H2,(H,21,22)/t16-/m1/s1.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 408.51 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 40716500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).