2-[(4-methoxyphenyl)methyl]-3-(2-sulfanylidene-3H-benzimidazol-1-yl)-3H-isoindol-1-one

C23H19N3O2S — CID 102202344

IUPAC2-[(4-methoxyphenyl)methyl]-3-(2-sulfanylidene-3H-benzimidazol-1-yl)-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2n2c(=S)[nH]c3ccccc32)cc1
InChIInChI=1S/C23H19N3O2S/c1-28-16-12-10-15(11-13-16)14-25-21(17-6-2-3-7-18(17)22(25)27)26-20-9-5-4-8-19(20)24-23(26)29/h2-13,21H,14H2,1H3,(H,24,29)
InChIKeyHFLCHKMJBNUSHI-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.91
Rot. Bonds4

About 2-[(4-methoxyphenyl)methyl]-3-(2-sulfanylidene-3H-benzimidazol-1-yl)-3H-isoindol-1-one

2-[(4-methoxyphenyl)methyl]-3-(2-sulfanylidene-3H-benzimidazol-1-yl)-3H-isoindol-1-one (PubChem CID 102202344) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-3-(2-sulfanylidene-3H-benzimidazol-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-3-(2-sulfanylidene-3H-benzimidazol-1-yl)-3H-isoindol-1-one
PubChem CID102202344
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name2-[(4-methoxyphenyl)methyl]-3-(2-sulfanylidene-3H-benzimidazol-1-yl)-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2n2c(=S)[nH]c3ccccc32)cc1
InChIInChI=1S/C23H19N3O2S/c1-28-16-12-10-15(11-13-16)14-25-21(17-6-2-3-7-18(17)22(25)27)26-20-9-5-4-8-19(20)24-23(26)29/h2-13,21H,14H2,1H3,(H,24,29)
InChIKeyHFLCHKMJBNUSHI-UHFFFAOYSA-N
XLogP4.91
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 67482667
(2S)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 41064218
(3S)-3-(1-adamantylamino)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 7278906
(1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 92714955
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 24813389
3-(4-diazo-3-oxobutan-2-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 132524784
4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 166822289
5-bromo-3-ethyl-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 177210252
2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one
CID 20866652
3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968462
(6aR)-6-[(4-chlorophenyl)methyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 139181842

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-3-(2-sulfanylidene-3H-benzimidazol-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-3-(2-sulfanylidene-3H-benzimidazol-1-yl)-3H-isoindol-1-one (CID 102202344) is 2-[(4-methoxyphenyl)methyl]-3-(2-sulfanylidene-3H-benzimidazol-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-3-(2-sulfanylidene-3H-benzimidazol-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-3-(2-sulfanylidene-3H-benzimidazol-1-yl)-3H-isoindol-1-one is COc1ccc(CN2C(=O)c3ccccc3C2n2c(=S)[nH]c3ccccc32)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-3-(2-sulfanylidene-3H-benzimidazol-1-yl)-3H-isoindol-1-one?
The InChIKey is HFLCHKMJBNUSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-28-16-12-10-15(11-13-16)14-25-21(17-6-2-3-7-18(17)22(25)27)26-20-9-5-4-8-19(20)24-23(26)29/h2-13,21H,14H2,1H3,(H,24,29).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-3-(2-sulfanylidene-3H-benzimidazol-1-yl)-3H-isoindol-1-one?
2-[(4-methoxyphenyl)methyl]-3-(2-sulfanylidene-3H-benzimidazol-1-yl)-3H-isoindol-1-one has a molecular weight of 401.49 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-3-(2-sulfanylidene-3H-benzimidazol-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 102202344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).