1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylethanone

C24H20N4O3S — CID 4787791

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylethanone
SMILESO=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H20N4O3S/c29-23(26-13-12-17-6-4-5-7-18(17)15-26)16-32-24-25-21-14-20(28(30)31)10-11-22(21)27(24)19-8-2-1-3-9-19/h1-11,14H,12-13,15-16H2
InChIKeyXFVZXQHGYFIIOP-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.61
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylethanone (PubChem CID 4787791) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylethanone
PubChem CID4787791
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylethanone
SMILESO=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H20N4O3S/c29-23(26-13-12-17-6-4-5-7-18(17)15-26)16-32-24-25-21-14-20(28(30)31)10-11-22(21)27(24)19-8-2-1-3-9-19/h1-11,14H,12-13,15-16H2
InChIKeyXFVZXQHGYFIIOP-UHFFFAOYSA-N
XLogP4.61
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 8661990
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 4882774
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 42805895
(2-methyl-1-phenylbenzimidazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 75401111
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 4131000
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone
CID 2099144
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 27173385
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone
CID 43812795
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1374047
1-(2,6-dimethylpiperidin-1-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4022068
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one
CID 42888794
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 876741

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylethanone (CID 4787791) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylethanone is O=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylethanone?
The InChIKey is XFVZXQHGYFIIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c29-23(26-13-12-17-6-4-5-7-18(17)15-26)16-32-24-25-21-14-20(28(30)31)10-11-22(21)27(24)19-8-2-1-3-9-19/h1-11,14H,12-13,15-16H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylethanone has a molecular weight of 444.52 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 4787791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).