5,6-dimethoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2,3-dihydroinden-1-one

C19H18N2O4S — CID 42656177

IUPAC5,6-dimethoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2,3-dihydroinden-1-one
SMILESCOc1ccc2nc(SC3Cc4cc(OC)c(OC)cc4C3=O)[nH]c2c1
InChIInChI=1S/C19H18N2O4S/c1-23-11-4-5-13-14(8-11)21-19(20-13)26-17-7-10-6-15(24-2)16(25-3)9-12(10)18(17)22/h4-6,8-9,17H,7H2,1-3H3,(H,20,21)
InChIKeyNCCHCIDZDCRWDQ-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.49
Rot. Bonds5

About 5,6-dimethoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2,3-dihydroinden-1-one

5,6-dimethoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2,3-dihydroinden-1-one (PubChem CID 42656177) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 5,6-dimethoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5,6-dimethoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2,3-dihydroinden-1-one
PubChem CID42656177
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name5,6-dimethoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2,3-dihydroinden-1-one
SMILESCOc1ccc2nc(SC3Cc4cc(OC)c(OC)cc4C3=O)[nH]c2c1
InChIInChI=1S/C19H18N2O4S/c1-23-11-4-5-13-14(8-11)21-19(20-13)26-17-7-10-6-15(24-2)16(25-3)9-12(10)18(17)22/h4-6,8-9,17H,7H2,1-3H3,(H,20,21)
InChIKeyNCCHCIDZDCRWDQ-UHFFFAOYSA-N
XLogP3.49
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5,6-dimethoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2,3-dihydroinden-1-one (CID 42656177) is 5,6-dimethoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5,6-dimethoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5,6-dimethoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2,3-dihydroinden-1-one is COc1ccc2nc(SC3Cc4cc(OC)c(OC)cc4C3=O)[nH]c2c1.
What is the InChIKey of 5,6-dimethoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2,3-dihydroinden-1-one?
The InChIKey is NCCHCIDZDCRWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-23-11-4-5-13-14(8-11)21-19(20-13)26-17-7-10-6-15(24-2)16(25-3)9-12(10)18(17)22/h4-6,8-9,17H,7H2,1-3H3,(H,20,21).
What are the key properties of 5,6-dimethoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2,3-dihydroinden-1-one?
5,6-dimethoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2,3-dihydroinden-1-one has a molecular weight of 370.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 42656177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).