7-chloro-5-phenyl-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one

C14H11ClN2OS — CID 127041829

IUPAC7-chloro-5-phenyl-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one
SMILESO=C1CSC(c2ccccc2)c2cc(Cl)cnc2N1
InChIInChI=1S/C14H11ClN2OS/c15-10-6-11-13(9-4-2-1-3-5-9)19-8-12(18)17-14(11)16-7-10/h1-7,13H,8H2,(H,16,17,18)
InChIKeyQVHGHPPLLNYCID-UHFFFAOYSA-N
MW290.77 g/mol
LogP3.51
Rot. Bonds1

About 7-chloro-5-phenyl-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one

7-chloro-5-phenyl-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one (PubChem CID 127041829) has the molecular formula C14H11ClN2OS and a molecular weight of 290.77 g/mol. Its IUPAC name is 7-chloro-5-phenyl-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-phenyl-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one
PubChem CID127041829
Molecular FormulaC14H11ClN2OS
Molecular Weight290.77 g/mol
Exact Mass290.03
IUPAC Name7-chloro-5-phenyl-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one
SMILESO=C1CSC(c2ccccc2)c2cc(Cl)cnc2N1
InChIInChI=1S/C14H11ClN2OS/c15-10-6-11-13(9-4-2-1-3-5-9)19-8-12(18)17-14(11)16-7-10/h1-7,13H,8H2,(H,16,17,18)
InChIKeyQVHGHPPLLNYCID-UHFFFAOYSA-N
XLogP3.51
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-phenyl-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one?
The IUPAC name of 7-chloro-5-phenyl-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one (CID 127041829) is 7-chloro-5-phenyl-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one.
What is the SMILES notation for 7-chloro-5-phenyl-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one?
The canonical SMILES for 7-chloro-5-phenyl-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one is O=C1CSC(c2ccccc2)c2cc(Cl)cnc2N1.
What is the InChIKey of 7-chloro-5-phenyl-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one?
The InChIKey is QVHGHPPLLNYCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2OS/c15-10-6-11-13(9-4-2-1-3-5-9)19-8-12(18)17-14(11)16-7-10/h1-7,13H,8H2,(H,16,17,18).
What are the key properties of 7-chloro-5-phenyl-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one?
7-chloro-5-phenyl-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one has a molecular weight of 290.77 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-phenyl-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one is sourced from PubChem (CID 127041829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).