9-methoxy-1-[(3-methylphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

C20H20N2O2S — CID 512393

IUPAC9-methoxy-1-[(3-methylphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)N(Cc1cccc(C)c1)CCNC3=O
InChIInChI=1S/C20H20N2O2S/c1-13-4-3-5-14(10-13)12-22-9-8-21-20(23)19-18(22)16-11-15(24-2)6-7-17(16)25-19/h3-7,10-11H,8-9,12H2,1-2H3,(H,21,23)
InChIKeyORLUSGXYPOMNIV-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.97
Rot. Bonds3

About 9-methoxy-1-[(3-methylphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

9-methoxy-1-[(3-methylphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (PubChem CID 512393) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 9-methoxy-1-[(3-methylphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name9-methoxy-1-[(3-methylphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
PubChem CID512393
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name9-methoxy-1-[(3-methylphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)N(Cc1cccc(C)c1)CCNC3=O
InChIInChI=1S/C20H20N2O2S/c1-13-4-3-5-14(10-13)12-22-9-8-21-20(23)19-18(22)16-11-15(24-2)6-7-17(16)25-19/h3-7,10-11H,8-9,12H2,1-2H3,(H,21,23)
InChIKeyORLUSGXYPOMNIV-UHFFFAOYSA-N
XLogP3.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-1-[(3-methylphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of 9-methoxy-1-[(3-methylphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (CID 512393) is 9-methoxy-1-[(3-methylphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for 9-methoxy-1-[(3-methylphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for 9-methoxy-1-[(3-methylphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is COc1ccc2sc3c(c2c1)N(Cc1cccc(C)c1)CCNC3=O.
What is the InChIKey of 9-methoxy-1-[(3-methylphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is ORLUSGXYPOMNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-13-4-3-5-14(10-13)12-22-9-8-21-20(23)19-18(22)16-11-15(24-2)6-7-17(16)25-19/h3-7,10-11H,8-9,12H2,1-2H3,(H,21,23).
What are the key properties of 9-methoxy-1-[(3-methylphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
9-methoxy-1-[(3-methylphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 352.46 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-1-[(3-methylphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 512393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).