N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide

C16H21ClN2O3S — CID 11925936

IUPACN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
SMILESCc1ccc2c(c1)CCCN2CC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl
InChIInChI=1S/C16H21ClN2O3S/c1-11-4-5-15-12(7-11)3-2-6-19(15)8-16(20)18-14-10-23(21,22)9-13(14)17/h4-5,7,13-14H,2-3,6,8-10H2,1H3,(H,18,20)/t13-,14+/m0/s1
InChIKeyDPPMVRXKZYANFH-UONOGXRCSA-N
MW356.88 g/mol
LogP1.27
Rot. Bonds3

About N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide

N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide (PubChem CID 11925936) has the molecular formula C16H21ClN2O3S and a molecular weight of 356.88 g/mol. Its IUPAC name is N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
PubChem CID11925936
Molecular FormulaC16H21ClN2O3S
Molecular Weight356.88 g/mol
Exact Mass356.10
IUPAC NameN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
SMILESCc1ccc2c(c1)CCCN2CC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl
InChIInChI=1S/C16H21ClN2O3S/c1-11-4-5-15-12(7-11)3-2-6-19(15)8-16(20)18-14-10-23(21,22)9-13(14)17/h4-5,7,13-14H,2-3,6,8-10H2,1H3,(H,18,20)/t13-,14+/m0/s1
InChIKeyDPPMVRXKZYANFH-UONOGXRCSA-N
XLogP1.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 17383788
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 34948559
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 8786852
N'-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]benzohydrazide
CID 8593415
2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 8593411
2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
CID 79128788
methyl 2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22194618
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 8725790
N-(2-cyanophenyl)-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 8593510
ethane;1-ethyl-6-methyl-3,4-dihydro-2H-quinoline
CID 143643901
2-bromo-N'-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]benzohydrazide
CID 8593408
2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8593487

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide?
The IUPAC name of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide (CID 11925936) is N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide.
What is the SMILES notation for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide?
The canonical SMILES for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide is Cc1ccc2c(c1)CCCN2CC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl.
What is the InChIKey of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide?
The InChIKey is DPPMVRXKZYANFH-UONOGXRCSA-N. The full InChI is InChI=1S/C16H21ClN2O3S/c1-11-4-5-15-12(7-11)3-2-6-19(15)8-16(20)18-14-10-23(21,22)9-13(14)17/h4-5,7,13-14H,2-3,6,8-10H2,1H3,(H,18,20)/t13-,14+/m0/s1.
What are the key properties of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide?
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide has a molecular weight of 356.88 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide is sourced from PubChem (CID 11925936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).