5-(4-methylsulfanylphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one

C14H13NOS3 — CID 53369857

IUPAC5-(4-methylsulfanylphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
SMILESCSc1ccc(C2SCC(=O)Nc3ccsc32)cc1
InChIInChI=1S/C14H13NOS3/c1-17-10-4-2-9(3-5-10)13-14-11(6-7-18-14)15-12(16)8-19-13/h2-7,13H,8H2,1H3,(H,15,16)
InChIKeyFMZACMQCGBPAFT-UHFFFAOYSA-N
MW307.47 g/mol
LogP4.24
Rot. Bonds2

About 5-(4-methylsulfanylphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one

5-(4-methylsulfanylphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one (PubChem CID 53369857) has the molecular formula C14H13NOS3 and a molecular weight of 307.47 g/mol. Its IUPAC name is 5-(4-methylsulfanylphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one.

Molecular Properties

Compound Name5-(4-methylsulfanylphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
PubChem CID53369857
Molecular FormulaC14H13NOS3
Molecular Weight307.47 g/mol
Exact Mass307.02
IUPAC Name5-(4-methylsulfanylphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
SMILESCSc1ccc(C2SCC(=O)Nc3ccsc32)cc1
InChIInChI=1S/C14H13NOS3/c1-17-10-4-2-9(3-5-10)13-14-11(6-7-18-14)15-12(16)8-19-13/h2-7,13H,8H2,1H3,(H,15,16)
InChIKeyFMZACMQCGBPAFT-UHFFFAOYSA-N
XLogP4.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfanylphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
The IUPAC name of 5-(4-methylsulfanylphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one (CID 53369857) is 5-(4-methylsulfanylphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one.
What is the SMILES notation for 5-(4-methylsulfanylphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
The canonical SMILES for 5-(4-methylsulfanylphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one is CSc1ccc(C2SCC(=O)Nc3ccsc32)cc1.
What is the InChIKey of 5-(4-methylsulfanylphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
The InChIKey is FMZACMQCGBPAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS3/c1-17-10-4-2-9(3-5-10)13-14-11(6-7-18-14)15-12(16)8-19-13/h2-7,13H,8H2,1H3,(H,15,16).
What are the key properties of 5-(4-methylsulfanylphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
5-(4-methylsulfanylphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one has a molecular weight of 307.47 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfanylphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one is sourced from PubChem (CID 53369857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).