7-methoxy-3,4-dihydro-2H-pyrido[3,2-f][1,4]thiazepin-5-one

C9H10N2O2S — CID 121455242

IUPAC7-methoxy-3,4-dihydro-2H-pyrido[3,2-f][1,4]thiazepin-5-one
SMILESCOc1cnc2c(c1)C(=O)NCCS2
InChIInChI=1S/C9H10N2O2S/c1-13-6-4-7-8(12)10-2-3-14-9(7)11-5-6/h4-5H,2-3H2,1H3,(H,10,12)
InChIKeyMCNRNUPAHIOOSF-UHFFFAOYSA-N
MW210.26 g/mol
LogP0.93
Rot. Bonds1

About 7-methoxy-3,4-dihydro-2H-pyrido[3,2-f][1,4]thiazepin-5-one

7-methoxy-3,4-dihydro-2H-pyrido[3,2-f][1,4]thiazepin-5-one (PubChem CID 121455242) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 7-methoxy-3,4-dihydro-2H-pyrido[3,2-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name7-methoxy-3,4-dihydro-2H-pyrido[3,2-f][1,4]thiazepin-5-one
PubChem CID121455242
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name7-methoxy-3,4-dihydro-2H-pyrido[3,2-f][1,4]thiazepin-5-one
SMILESCOc1cnc2c(c1)C(=O)NCCS2
InChIInChI=1S/C9H10N2O2S/c1-13-6-4-7-8(12)10-2-3-14-9(7)11-5-6/h4-5H,2-3H2,1H3,(H,10,12)
InChIKeyMCNRNUPAHIOOSF-UHFFFAOYSA-N
XLogP0.93
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3,4-dihydro-2H-pyrido[3,2-f][1,4]thiazepin-5-one?
The IUPAC name of 7-methoxy-3,4-dihydro-2H-pyrido[3,2-f][1,4]thiazepin-5-one (CID 121455242) is 7-methoxy-3,4-dihydro-2H-pyrido[3,2-f][1,4]thiazepin-5-one.
What is the SMILES notation for 7-methoxy-3,4-dihydro-2H-pyrido[3,2-f][1,4]thiazepin-5-one?
The canonical SMILES for 7-methoxy-3,4-dihydro-2H-pyrido[3,2-f][1,4]thiazepin-5-one is COc1cnc2c(c1)C(=O)NCCS2.
What is the InChIKey of 7-methoxy-3,4-dihydro-2H-pyrido[3,2-f][1,4]thiazepin-5-one?
The InChIKey is MCNRNUPAHIOOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-13-6-4-7-8(12)10-2-3-14-9(7)11-5-6/h4-5H,2-3H2,1H3,(H,10,12).
What are the key properties of 7-methoxy-3,4-dihydro-2H-pyrido[3,2-f][1,4]thiazepin-5-one?
7-methoxy-3,4-dihydro-2H-pyrido[3,2-f][1,4]thiazepin-5-one has a molecular weight of 210.26 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3,4-dihydro-2H-pyrido[3,2-f][1,4]thiazepin-5-one is sourced from PubChem (CID 121455242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).