(3-chloro-1-benzothiophen-2-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone

C18H14ClNOS — CID 694257

IUPAC(3-chloro-1-benzothiophen-2-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESO=C(c1sc2ccccc2c1Cl)N1CCCc2ccccc21
InChIInChI=1S/C18H14ClNOS/c19-16-13-8-2-4-10-15(13)22-17(16)18(21)20-11-5-7-12-6-1-3-9-14(12)20/h1-4,6,8-10H,5,7,11H2
InChIKeyIRGLHMCVPXZFOK-UHFFFAOYSA-N
MW327.84 g/mol
LogP5.15
Rot. Bonds1

About (3-chloro-1-benzothiophen-2-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone

(3-chloro-1-benzothiophen-2-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 694257) has the molecular formula C18H14ClNOS and a molecular weight of 327.84 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID694257
Molecular FormulaC18H14ClNOS
Molecular Weight327.84 g/mol
Exact Mass327.05
IUPAC Name(3-chloro-1-benzothiophen-2-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESO=C(c1sc2ccccc2c1Cl)N1CCCc2ccccc21
InChIInChI=1S/C18H14ClNOS/c19-16-13-8-2-4-10-15(13)22-17(16)18(21)20-11-5-7-12-6-1-3-9-14(12)20/h1-4,6,8-10H,5,7,11H2
InChIKeyIRGLHMCVPXZFOK-UHFFFAOYSA-N
XLogP5.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.84
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 694257) is (3-chloro-1-benzothiophen-2-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone is O=C(c1sc2ccccc2c1Cl)N1CCCc2ccccc21.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is IRGLHMCVPXZFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNOS/c19-16-13-8-2-4-10-15(13)22-17(16)18(21)20-11-5-7-12-6-1-3-9-14(12)20/h1-4,6,8-10H,5,7,11H2.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
(3-chloro-1-benzothiophen-2-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 327.84 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 694257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).