N-(5-chloroquinolin-8-yl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide

C20H13ClN2O2S — CID 3492308

IUPACN-(5-chloroquinolin-8-yl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
SMILESCC(=O)N(C=C1Sc2ccccc2C1=O)c1ccc(Cl)c2cccnc12
InChIInChI=1S/C20H13ClN2O2S/c1-12(24)23(11-18-20(25)14-5-2-3-7-17(14)26-18)16-9-8-15(21)13-6-4-10-22-19(13)16/h2-11H,1H3
InChIKeyXGAMPJXDQPUFAX-UHFFFAOYSA-N
MW380.86 g/mol
LogP5.07
Rot. Bonds2

About N-(5-chloroquinolin-8-yl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide

N-(5-chloroquinolin-8-yl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide (PubChem CID 3492308) has the molecular formula C20H13ClN2O2S and a molecular weight of 380.86 g/mol. Its IUPAC name is N-(5-chloroquinolin-8-yl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide.

Molecular Properties

Compound NameN-(5-chloroquinolin-8-yl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
PubChem CID3492308
Molecular FormulaC20H13ClN2O2S
Molecular Weight380.86 g/mol
Exact Mass380.04
IUPAC NameN-(5-chloroquinolin-8-yl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
SMILESCC(=O)N(C=C1Sc2ccccc2C1=O)c1ccc(Cl)c2cccnc12
InChIInChI=1S/C20H13ClN2O2S/c1-12(24)23(11-18-20(25)14-5-2-3-7-17(14)26-18)16-9-8-15(21)13-6-4-10-22-19(13)16/h2-11H,1H3
InChIKeyXGAMPJXDQPUFAX-UHFFFAOYSA-N
XLogP5.07
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.86
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4-methylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
CID 122632330
N-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
CID 916104
(2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one
CID 661921
N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]-N-piperidin-1-ylacetamide
CID 744662
1-[5-(5-chloroquinolin-8-yl)furan-2-yl]propan-2-one
CID 116785285
1-[2-(5-chloroquinolin-8-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 115960154
(5-chloroquinolin-8-yl) N,N-diethylcarbamate
CID 712597
(Z)-N-tert-butyl-3-(5-chloroquinolin-8-yl)-2-methylprop-2-en-1-amine
CID 115960646
3-amino-N-(5-chloroquinolin-8-yl)-2,2,3-trimethylbutanamide
CID 65269986
methyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 15257198
tris(5-chloroquinolin-8-yl)alumane
CID 151822878
CID 172791001
CID 172791001

Frequently Asked Questions

What is the IUPAC name of N-(5-chloroquinolin-8-yl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The IUPAC name of N-(5-chloroquinolin-8-yl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide (CID 3492308) is N-(5-chloroquinolin-8-yl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide.
What is the SMILES notation for N-(5-chloroquinolin-8-yl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The canonical SMILES for N-(5-chloroquinolin-8-yl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide is CC(=O)N(C=C1Sc2ccccc2C1=O)c1ccc(Cl)c2cccnc12.
What is the InChIKey of N-(5-chloroquinolin-8-yl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The InChIKey is XGAMPJXDQPUFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O2S/c1-12(24)23(11-18-20(25)14-5-2-3-7-17(14)26-18)16-9-8-15(21)13-6-4-10-22-19(13)16/h2-11H,1H3.
What are the key properties of N-(5-chloroquinolin-8-yl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
N-(5-chloroquinolin-8-yl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide has a molecular weight of 380.86 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloroquinolin-8-yl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide is sourced from PubChem (CID 3492308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).