(2S)-9-methoxy-2-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

C13H14N2O2S — CID 512569

IUPAC(2S)-9-methoxy-2-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)N[C@@H](C)CNC3=O
InChIInChI=1S/C13H14N2O2S/c1-7-6-14-13(16)12-11(15-7)9-5-8(17-2)3-4-10(9)18-12/h3-5,7,15H,6H2,1-2H3,(H,14,16)/t7-/m0/s1
InChIKeySAOBRONRQPLGDZ-ZETCQYMHSA-N
MW262.33 g/mol
LogP2.45
Rot. Bonds1

About (2S)-9-methoxy-2-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

(2S)-9-methoxy-2-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (PubChem CID 512569) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is (2S)-9-methoxy-2-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name(2S)-9-methoxy-2-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
PubChem CID512569
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name(2S)-9-methoxy-2-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)N[C@@H](C)CNC3=O
InChIInChI=1S/C13H14N2O2S/c1-7-6-14-13(16)12-11(15-7)9-5-8(17-2)3-4-10(9)18-12/h3-5,7,15H,6H2,1-2H3,(H,14,16)/t7-/m0/s1
InChIKeySAOBRONRQPLGDZ-ZETCQYMHSA-N
XLogP2.45
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-9-methoxy-2-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of (2S)-9-methoxy-2-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (CID 512569) is (2S)-9-methoxy-2-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for (2S)-9-methoxy-2-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for (2S)-9-methoxy-2-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is COc1ccc2sc3c(c2c1)N[C@@H](C)CNC3=O.
What is the InChIKey of (2S)-9-methoxy-2-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is SAOBRONRQPLGDZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-7-6-14-13(16)12-11(15-7)9-5-8(17-2)3-4-10(9)18-12/h3-5,7,15H,6H2,1-2H3,(H,14,16)/t7-/m0/s1.
What are the key properties of (2S)-9-methoxy-2-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
(2S)-9-methoxy-2-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 262.33 g/mol, XLogP of 2.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-9-methoxy-2-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 512569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).