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

C13H14N2O2S — CID 512550

IUPAC9-methoxy-1-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)N(C)CCNC3=O
InChIInChI=1S/C13H14N2O2S/c1-15-6-5-14-13(16)12-11(15)9-7-8(17-2)3-4-10(9)18-12/h3-4,7H,5-6H2,1-2H3,(H,14,16)
InChIKeyWFLQIDRVSVUYIY-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.09
Rot. Bonds1

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

9-methoxy-1-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (PubChem CID 512550) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 9-methoxy-1-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name9-methoxy-1-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
PubChem CID512550
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name9-methoxy-1-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)N(C)CCNC3=O
InChIInChI=1S/C13H14N2O2S/c1-15-6-5-14-13(16)12-11(15)9-7-8(17-2)3-4-10(9)18-12/h3-4,7H,5-6H2,1-2H3,(H,14,16)
InChIKeyWFLQIDRVSVUYIY-UHFFFAOYSA-N
XLogP2.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-1-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of 9-methoxy-1-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (CID 512550) is 9-methoxy-1-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for 9-methoxy-1-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for 9-methoxy-1-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is COc1ccc2sc3c(c2c1)N(C)CCNC3=O.
What is the InChIKey of 9-methoxy-1-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is WFLQIDRVSVUYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-15-6-5-14-13(16)12-11(15)9-7-8(17-2)3-4-10(9)18-12/h3-4,7H,5-6H2,1-2H3,(H,14,16).
What are the key properties of 9-methoxy-1-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
9-methoxy-1-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 262.33 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-1-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 512550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).