S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-methyl-3,4-dihydro-2H-quinoline-1-carbothioate

C19H20ClN3O4S2 — CID 24877006

IUPACS-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
SMILESCc1cccc2c1N(C(=O)SCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)CCC2
InChIInChI=1S/C19H20ClN3O4S2/c1-12-4-2-5-13-6-3-9-23(18(12)13)19(25)28-11-17(24)22-16-8-7-14(10-15(16)20)29(21,26)27/h2,4-5,7-8,10H,3,6,9,11H2,1H3,(H,22,24)(H2,21,26,27)
InChIKeyJNCKVSZNUFQNSW-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.54
Rot. Bonds4

About S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-methyl-3,4-dihydro-2H-quinoline-1-carbothioate

S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-methyl-3,4-dihydro-2H-quinoline-1-carbothioate (PubChem CID 24877006) has the molecular formula C19H20ClN3O4S2 and a molecular weight of 453.97 g/mol. Its IUPAC name is S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-methyl-3,4-dihydro-2H-quinoline-1-carbothioate.

Molecular Properties

Compound NameS-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
PubChem CID24877006
Molecular FormulaC19H20ClN3O4S2
Molecular Weight453.97 g/mol
Exact Mass453.06
IUPAC NameS-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
SMILESCc1cccc2c1N(C(=O)SCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)CCC2
InChIInChI=1S/C19H20ClN3O4S2/c1-12-4-2-5-13-6-3-9-23(18(12)13)19(25)28-11-17(24)22-16-8-7-14(10-15(16)20)29(21,26)27/h2,4-5,7-8,10H,3,6,9,11H2,1H3,(H,22,24)(H2,21,26,27)
InChIKeyJNCKVSZNUFQNSW-UHFFFAOYSA-N
XLogP3.54
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-methyl-3,4-dihydro-2H-quinoline-1-carbothioate?
The IUPAC name of S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-methyl-3,4-dihydro-2H-quinoline-1-carbothioate (CID 24877006) is S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-methyl-3,4-dihydro-2H-quinoline-1-carbothioate.
What is the SMILES notation for S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-methyl-3,4-dihydro-2H-quinoline-1-carbothioate?
The canonical SMILES for S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-methyl-3,4-dihydro-2H-quinoline-1-carbothioate is Cc1cccc2c1N(C(=O)SCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)CCC2.
What is the InChIKey of S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-methyl-3,4-dihydro-2H-quinoline-1-carbothioate?
The InChIKey is JNCKVSZNUFQNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S2/c1-12-4-2-5-13-6-3-9-23(18(12)13)19(25)28-11-17(24)22-16-8-7-14(10-15(16)20)29(21,26)27/h2,4-5,7-8,10H,3,6,9,11H2,1H3,(H,22,24)(H2,21,26,27).
What are the key properties of S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-methyl-3,4-dihydro-2H-quinoline-1-carbothioate?
S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-methyl-3,4-dihydro-2H-quinoline-1-carbothioate has a molecular weight of 453.97 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-methyl-3,4-dihydro-2H-quinoline-1-carbothioate is sourced from PubChem (CID 24877006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).