4-benzyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one

C14H13NOS2 — CID 1487598

IUPAC4-benzyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESO=C1c2ccsc2SCCN1Cc1ccccc1
InChIInChI=1S/C14H13NOS2/c16-13-12-6-8-17-14(12)18-9-7-15(13)10-11-4-2-1-3-5-11/h1-6,8H,7,9-10H2
InChIKeyNPPLQBJPWQIERG-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.50
Rot. Bonds2

About 4-benzyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one

4-benzyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (PubChem CID 1487598) has the molecular formula C14H13NOS2 and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-benzyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name4-benzyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
PubChem CID1487598
Molecular FormulaC14H13NOS2
Molecular Weight275.40 g/mol
Exact Mass275.04
IUPAC Name4-benzyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESO=C1c2ccsc2SCCN1Cc1ccccc1
InChIInChI=1S/C14H13NOS2/c16-13-12-6-8-17-14(12)18-9-7-15(13)10-11-4-2-1-3-5-11/h1-6,8H,7,9-10H2
InChIKeyNPPLQBJPWQIERG-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The IUPAC name of 4-benzyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (CID 1487598) is 4-benzyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.
What is the SMILES notation for 4-benzyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The canonical SMILES for 4-benzyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is O=C1c2ccsc2SCCN1Cc1ccccc1.
What is the InChIKey of 4-benzyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The InChIKey is NPPLQBJPWQIERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS2/c16-13-12-6-8-17-14(12)18-9-7-15(13)10-11-4-2-1-3-5-11/h1-6,8H,7,9-10H2.
What are the key properties of 4-benzyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
4-benzyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one has a molecular weight of 275.40 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is sourced from PubChem (CID 1487598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).