1-benzyl-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

C19H18N2O2S — CID 512386

IUPAC1-benzyl-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)N(Cc1ccccc1)CCNC3=O
InChIInChI=1S/C19H18N2O2S/c1-23-14-7-8-16-15(11-14)17-18(24-16)19(22)20-9-10-21(17)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,20,22)
InChIKeyYJEIMNOXXWFTEC-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.66
Rot. Bonds3

About 1-benzyl-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

1-benzyl-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (PubChem CID 512386) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-benzyl-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name1-benzyl-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
PubChem CID512386
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name1-benzyl-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)N(Cc1ccccc1)CCNC3=O
InChIInChI=1S/C19H18N2O2S/c1-23-14-7-8-16-15(11-14)17-18(24-16)19(22)20-9-10-21(17)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,20,22)
InChIKeyYJEIMNOXXWFTEC-UHFFFAOYSA-N
XLogP3.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of 1-benzyl-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (CID 512386) is 1-benzyl-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for 1-benzyl-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for 1-benzyl-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is COc1ccc2sc3c(c2c1)N(Cc1ccccc1)CCNC3=O.
What is the InChIKey of 1-benzyl-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is YJEIMNOXXWFTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-23-14-7-8-16-15(11-14)17-18(24-16)19(22)20-9-10-21(17)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,20,22).
What are the key properties of 1-benzyl-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
1-benzyl-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 338.43 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 512386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).