3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one

C27H20ClNOS — CID 89195081

IUPAC3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one
SMILESO=C1SC(c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)CCc2ccccc21
InChIInChI=1S/C27H20ClNOS/c28-22-12-9-20-10-14-23(29-25(20)17-22)13-8-18-4-3-6-21(16-18)26-15-11-19-5-1-2-7-24(19)27(30)31-26/h1-10,12-14,16-17,26H,11,15H2/b13-8+
InChIKeyJVNZGMSIENCBRN-MDWZMJQESA-N
MW441.98 g/mol
LogP7.62
Rot. Bonds3

About 3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one

3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one (PubChem CID 89195081) has the molecular formula C27H20ClNOS and a molecular weight of 441.98 g/mol. Its IUPAC name is 3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one.

Molecular Properties

Compound Name3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one
PubChem CID89195081
Molecular FormulaC27H20ClNOS
Molecular Weight441.98 g/mol
Exact Mass441.10
IUPAC Name3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one
SMILESO=C1SC(c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)CCc2ccccc21
InChIInChI=1S/C27H20ClNOS/c28-22-12-9-20-10-14-23(29-25(20)17-22)13-8-18-4-3-6-21(16-18)26-15-11-19-5-1-2-7-24(19)27(30)31-26/h1-10,12-14,16-17,26H,11,15H2/b13-8+
InChIKeyJVNZGMSIENCBRN-MDWZMJQESA-N
XLogP7.62
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one?
The IUPAC name of 3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one (CID 89195081) is 3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one.
What is the SMILES notation for 3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one?
The canonical SMILES for 3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one is O=C1SC(c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)CCc2ccccc21.
What is the InChIKey of 3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one?
The InChIKey is JVNZGMSIENCBRN-MDWZMJQESA-N. The full InChI is InChI=1S/C27H20ClNOS/c28-22-12-9-20-10-14-23(29-25(20)17-22)13-8-18-4-3-6-21(16-18)26-15-11-19-5-1-2-7-24(19)27(30)31-26/h1-10,12-14,16-17,26H,11,15H2/b13-8+.
What are the key properties of 3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one?
3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one has a molecular weight of 441.98 g/mol, XLogP of 7.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one is sourced from PubChem (CID 89195081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).