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

C56H48Cl2N2O2S2 — CID 159139678

IUPAC(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1CC[C@@H](S)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.O=C1S[C@@H](c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)CCc2ccccc21
InChIInChI=1S/C29H28ClNOS.C27H20ClNOS/c1-29(2,32)26-9-4-3-7-21(26)13-17-28(33)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)31-25;28-22-12-9-20-10-14-23(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/h3-12,14-16,18-19,28,32-33H,13,17H2,1-2H3;1-10,12-14,16-17,26H,11,15H2/b15-10+;13-8+/t28-;26-/m11/s1
InChIKeyKHYCCZMVDKMCBV-LDAOCOPMSA-N
MW916.05 g/mol
LogP15.51
Rot. Bonds10

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

(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol (PubChem CID 159139678) has the molecular formula C56H48Cl2N2O2S2 and a molecular weight of 916.05 g/mol. Its IUPAC name is (3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol
PubChem CID159139678
Molecular FormulaC56H48Cl2N2O2S2
Molecular Weight916.05 g/mol
Exact Mass914.25
IUPAC Name(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1CC[C@@H](S)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.O=C1S[C@@H](c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)CCc2ccccc21
InChIInChI=1S/C29H28ClNOS.C27H20ClNOS/c1-29(2,32)26-9-4-3-7-21(26)13-17-28(33)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)31-25;28-22-12-9-20-10-14-23(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/h3-12,14-16,18-19,28,32-33H,13,17H2,1-2H3;1-10,12-14,16-17,26H,11,15H2/b15-10+;13-8+/t28-;26-/m11/s1
InChIKeyKHYCCZMVDKMCBV-LDAOCOPMSA-N
XLogP15.51
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.05
LogP ≤ 515.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol?
The IUPAC name of (3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol (CID 159139678) is (3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol.
What is the SMILES notation for (3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol?
The canonical SMILES for (3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol is CC(C)(O)c1ccccc1CC[C@@H](S)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.O=C1S[C@@H](c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)CCc2ccccc21.
What is the InChIKey of (3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol?
The InChIKey is KHYCCZMVDKMCBV-LDAOCOPMSA-N. The full InChI is InChI=1S/C29H28ClNOS.C27H20ClNOS/c1-29(2,32)26-9-4-3-7-21(26)13-17-28(33)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)31-25;28-22-12-9-20-10-14-23(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/h3-12,14-16,18-19,28,32-33H,13,17H2,1-2H3;1-10,12-14,16-17,26H,11,15H2/b15-10+;13-8+/t28-;26-/m11/s1.
What are the key properties of (3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol?
(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol has a molecular weight of 916.05 g/mol, XLogP of 15.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4,5-dihydro-3H-2-benzothiepin-1-one;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol is sourced from PubChem (CID 159139678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).