4-[(3-methylphenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one

C15H15NOS2 — CID 1488893

IUPAC4-[(3-methylphenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESCc1cccc(CN2CCSc3sccc3C2=O)c1
InChIInChI=1S/C15H15NOS2/c1-11-3-2-4-12(9-11)10-16-6-8-19-15-13(14(16)17)5-7-18-15/h2-5,7,9H,6,8,10H2,1H3
InChIKeyJJQWKNIRKNHYAP-UHFFFAOYSA-N
MW289.43 g/mol
LogP3.80
Rot. Bonds2

About 4-[(3-methylphenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one

4-[(3-methylphenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (PubChem CID 1488893) has the molecular formula C15H15NOS2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name4-[(3-methylphenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
PubChem CID1488893
Molecular FormulaC15H15NOS2
Molecular Weight289.43 g/mol
Exact Mass289.06
IUPAC Name4-[(3-methylphenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESCc1cccc(CN2CCSc3sccc3C2=O)c1
InChIInChI=1S/C15H15NOS2/c1-11-3-2-4-12(9-11)10-16-6-8-19-15-13(14(16)17)5-7-18-15/h2-5,7,9H,6,8,10H2,1H3
InChIKeyJJQWKNIRKNHYAP-UHFFFAOYSA-N
XLogP3.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The IUPAC name of 4-[(3-methylphenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (CID 1488893) is 4-[(3-methylphenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.
What is the SMILES notation for 4-[(3-methylphenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The canonical SMILES for 4-[(3-methylphenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is Cc1cccc(CN2CCSc3sccc3C2=O)c1.
What is the InChIKey of 4-[(3-methylphenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The InChIKey is JJQWKNIRKNHYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS2/c1-11-3-2-4-12(9-11)10-16-6-8-19-15-13(14(16)17)5-7-18-15/h2-5,7,9H,6,8,10H2,1H3.
What are the key properties of 4-[(3-methylphenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
4-[(3-methylphenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one has a molecular weight of 289.43 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is sourced from PubChem (CID 1488893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).