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

C14H11Cl2NOS2 — CID 1487599

IUPAC4-[(2,4-dichlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESO=C1c2ccsc2SCCN1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H11Cl2NOS2/c15-10-2-1-9(12(16)7-10)8-17-4-6-20-14-11(13(17)18)3-5-19-14/h1-3,5,7H,4,6,8H2
InChIKeySEOPOSSXKAUCKH-UHFFFAOYSA-N
MW344.29 g/mol
LogP4.80
Rot. Bonds2

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

4-[(2,4-dichlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (PubChem CID 1487599) has the molecular formula C14H11Cl2NOS2 and a molecular weight of 344.29 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
PubChem CID1487599
Molecular FormulaC14H11Cl2NOS2
Molecular Weight344.29 g/mol
Exact Mass342.97
IUPAC Name4-[(2,4-dichlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESO=C1c2ccsc2SCCN1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H11Cl2NOS2/c15-10-2-1-9(12(16)7-10)8-17-4-6-20-14-11(13(17)18)3-5-19-14/h1-3,5,7H,4,6,8H2
InChIKeySEOPOSSXKAUCKH-UHFFFAOYSA-N
XLogP4.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The IUPAC name of 4-[(2,4-dichlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (CID 1487599) is 4-[(2,4-dichlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is O=C1c2ccsc2SCCN1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The InChIKey is SEOPOSSXKAUCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NOS2/c15-10-2-1-9(12(16)7-10)8-17-4-6-20-14-11(13(17)18)3-5-19-14/h1-3,5,7H,4,6,8H2.
What are the key properties of 4-[(2,4-dichlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
4-[(2,4-dichlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one has a molecular weight of 344.29 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is sourced from PubChem (CID 1487599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).