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

C13H14N2O2S — CID 512562

IUPAC(3R)-9-methoxy-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)NC[C@@H](C)NC3=O
InChIInChI=1S/C13H14N2O2S/c1-7-6-14-11-9-5-8(17-2)3-4-10(9)18-12(11)13(16)15-7/h3-5,7,14H,6H2,1-2H3,(H,15,16)/t7-/m1/s1
InChIKeyQAQKNZRNOQBKRE-SSDOTTSWSA-N
MW262.33 g/mol
LogP2.45
Rot. Bonds1

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

(3R)-9-methoxy-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (PubChem CID 512562) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is (3R)-9-methoxy-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name(3R)-9-methoxy-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
PubChem CID512562
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name(3R)-9-methoxy-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)NC[C@@H](C)NC3=O
InChIInChI=1S/C13H14N2O2S/c1-7-6-14-11-9-5-8(17-2)3-4-10(9)18-12(11)13(16)15-7/h3-5,7,14H,6H2,1-2H3,(H,15,16)/t7-/m1/s1
InChIKeyQAQKNZRNOQBKRE-SSDOTTSWSA-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 (3R)-9-methoxy-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of (3R)-9-methoxy-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (CID 512562) is (3R)-9-methoxy-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for (3R)-9-methoxy-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for (3R)-9-methoxy-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is COc1ccc2sc3c(c2c1)NC[C@@H](C)NC3=O.
What is the InChIKey of (3R)-9-methoxy-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is QAQKNZRNOQBKRE-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-7-6-14-11-9-5-8(17-2)3-4-10(9)18-12(11)13(16)15-7/h3-5,7,14H,6H2,1-2H3,(H,15,16)/t7-/m1/s1.
What are the key properties of (3R)-9-methoxy-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
(3R)-9-methoxy-3-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 (3R)-9-methoxy-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 512562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).