S-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate

C23H27N3O3S — CID 24877472

IUPACS-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
SMILESCc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H27N3O3S/c1-17-4-9-21-18(15-17)3-2-10-26(21)23(28)30-16-22(27)24-19-5-7-20(8-6-19)25-11-13-29-14-12-25/h4-9,15H,2-3,10-14,16H2,1H3,(H,24,27)
InChIKeyDFGJUGRAOZAYBM-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.08
Rot. Bonds4

About S-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate

S-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate (PubChem CID 24877472) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is S-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate.

Molecular Properties

Compound NameS-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
PubChem CID24877472
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameS-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
SMILESCc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H27N3O3S/c1-17-4-9-21-18(15-17)3-2-10-26(21)23(28)30-16-22(27)24-19-5-7-20(8-6-19)25-11-13-29-14-12-25/h4-9,15H,2-3,10-14,16H2,1H3,(H,24,27)
InChIKeyDFGJUGRAOZAYBM-UHFFFAOYSA-N
XLogP4.08
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate with MolForge

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Launch Full Analysis

Related Compounds

S-[2-(4-acetamidoanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
CID 24877246
S-[2-oxo-2-(4-pyrazol-1-ylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
CID 24878278
S-[2-oxo-2-(pyridin-4-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one
CID 24878499
2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 34225384
S-[2-oxo-2-(2-phenylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
CID 24878608
S-[2-oxo-2-(pyridin-3-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;2,2,2-trifluoroacetic acid
CID 24878389
N-(4-morpholin-4-ylphenyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 7751943
2-[(4-methylphenyl)methylsulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 7922333
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4818824
2-[(2,5-dimethylphenyl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8592750
S-[2-oxo-2-(quinolin-8-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one
CID 24876884

Frequently Asked Questions

What is the IUPAC name of S-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate?
The IUPAC name of S-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate (CID 24877472) is S-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate.
What is the SMILES notation for S-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate?
The canonical SMILES for S-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate is Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of S-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate?
The InChIKey is DFGJUGRAOZAYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-17-4-9-21-18(15-17)3-2-10-26(21)23(28)30-16-22(27)24-19-5-7-20(8-6-19)25-11-13-29-14-12-25/h4-9,15H,2-3,10-14,16H2,1H3,(H,24,27).
What are the key properties of S-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate?
S-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate has a molecular weight of 425.55 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate is sourced from PubChem (CID 24877472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).