(3-chloro-1-benzothiophen-2-yl)-[(4R)-2,2,4,6,8-pentamethyl-3,4-dihydroquinolin-1-yl]methanone

C23H24ClNOS — CID 2039613

IUPAC(3-chloro-1-benzothiophen-2-yl)-[(4R)-2,2,4,6,8-pentamethyl-3,4-dihydroquinolin-1-yl]methanone
SMILESCc1cc(C)c2c(c1)[C@H](C)CC(C)(C)N2C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C23H24ClNOS/c1-13-10-14(2)20-17(11-13)15(3)12-23(4,5)25(20)22(26)21-19(24)16-8-6-7-9-18(16)27-21/h6-11,15H,12H2,1-5H3/t15-/m1/s1
InChIKeyXCXFLNDGSWLUKE-OAHLLOKOSA-N
MW397.97 g/mol
LogP7.10
Rot. Bonds1

About (3-chloro-1-benzothiophen-2-yl)-[(4R)-2,2,4,6,8-pentamethyl-3,4-dihydroquinolin-1-yl]methanone

(3-chloro-1-benzothiophen-2-yl)-[(4R)-2,2,4,6,8-pentamethyl-3,4-dihydroquinolin-1-yl]methanone (PubChem CID 2039613) has the molecular formula C23H24ClNOS and a molecular weight of 397.97 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)-[(4R)-2,2,4,6,8-pentamethyl-3,4-dihydroquinolin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)-[(4R)-2,2,4,6,8-pentamethyl-3,4-dihydroquinolin-1-yl]methanone
PubChem CID2039613
Molecular FormulaC23H24ClNOS
Molecular Weight397.97 g/mol
Exact Mass397.13
IUPAC Name(3-chloro-1-benzothiophen-2-yl)-[(4R)-2,2,4,6,8-pentamethyl-3,4-dihydroquinolin-1-yl]methanone
SMILESCc1cc(C)c2c(c1)[C@H](C)CC(C)(C)N2C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C23H24ClNOS/c1-13-10-14(2)20-17(11-13)15(3)12-23(4,5)25(20)22(26)21-19(24)16-8-6-7-9-18(16)27-21/h6-11,15H,12H2,1-5H3/t15-/m1/s1
InChIKeyXCXFLNDGSWLUKE-OAHLLOKOSA-N
XLogP7.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.97
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
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[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
(3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116480
(3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
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[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 6595947
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
(3-chloro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 748154
(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 918099
3-(3-chloro-1-benzothiophene-2-carbonyl)-4-ethyl-1,3-thiazolidin-2-one
CID 4963009
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[(4R)-2,2,4,6,8-pentamethyl-3,4-dihydroquinolin-1-yl]methanone?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[(4R)-2,2,4,6,8-pentamethyl-3,4-dihydroquinolin-1-yl]methanone (CID 2039613) is (3-chloro-1-benzothiophen-2-yl)-[(4R)-2,2,4,6,8-pentamethyl-3,4-dihydroquinolin-1-yl]methanone.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)-[(4R)-2,2,4,6,8-pentamethyl-3,4-dihydroquinolin-1-yl]methanone?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)-[(4R)-2,2,4,6,8-pentamethyl-3,4-dihydroquinolin-1-yl]methanone is Cc1cc(C)c2c(c1)[C@H](C)CC(C)(C)N2C(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)-[(4R)-2,2,4,6,8-pentamethyl-3,4-dihydroquinolin-1-yl]methanone?
The InChIKey is XCXFLNDGSWLUKE-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24ClNOS/c1-13-10-14(2)20-17(11-13)15(3)12-23(4,5)25(20)22(26)21-19(24)16-8-6-7-9-18(16)27-21/h6-11,15H,12H2,1-5H3/t15-/m1/s1.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)-[(4R)-2,2,4,6,8-pentamethyl-3,4-dihydroquinolin-1-yl]methanone?
(3-chloro-1-benzothiophen-2-yl)-[(4R)-2,2,4,6,8-pentamethyl-3,4-dihydroquinolin-1-yl]methanone has a molecular weight of 397.97 g/mol, XLogP of 7.10, 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)-[(4R)-2,2,4,6,8-pentamethyl-3,4-dihydroquinolin-1-yl]methanone is sourced from PubChem (CID 2039613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).