S-[2-(isoquinolin-3-ylamino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one

C25H24F3N3O3S — CID 24876888

IUPACS-[2-(isoquinolin-3-ylamino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C22H21N3O2S.C3H3F3O/c1-15-8-9-19-17(11-15)7-4-10-25(19)22(27)28-14-21(26)24-20-12-16-5-2-3-6-18(16)13-23-20;1-2(7)3(4,5)6/h2-3,5-6,8-9,11-13H,4,7,10,14H2,1H3,(H,23,24,26);1H3
InChIKeyKICDFLAQNLAMRS-UHFFFAOYSA-N
MW503.55 g/mol
LogP5.93
Rot. Bonds3

About S-[2-(isoquinolin-3-ylamino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one

S-[2-(isoquinolin-3-ylamino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one (PubChem CID 24876888) has the molecular formula C25H24F3N3O3S and a molecular weight of 503.55 g/mol. Its IUPAC name is S-[2-(isoquinolin-3-ylamino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound NameS-[2-(isoquinolin-3-ylamino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one
PubChem CID24876888
Molecular FormulaC25H24F3N3O3S
Molecular Weight503.55 g/mol
Exact Mass503.15
IUPAC NameS-[2-(isoquinolin-3-ylamino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C22H21N3O2S.C3H3F3O/c1-15-8-9-19-17(11-15)7-4-10-25(19)22(27)28-14-21(26)24-20-12-16-5-2-3-6-18(16)13-23-20;1-2(7)3(4,5)6/h2-3,5-6,8-9,11-13H,4,7,10,14H2,1H3,(H,23,24,26);1H3
InChIKeyKICDFLAQNLAMRS-UHFFFAOYSA-N
XLogP5.93
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.93
H-Bond Donors ≤ 51
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-(isoquinolin-3-ylamino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one?
The IUPAC name of S-[2-(isoquinolin-3-ylamino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one (CID 24876888) is S-[2-(isoquinolin-3-ylamino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one.
What is the SMILES notation for S-[2-(isoquinolin-3-ylamino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one?
The canonical SMILES for S-[2-(isoquinolin-3-ylamino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one is CC(=O)C(F)(F)F.Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1cc2ccccc2cn1.
What is the InChIKey of S-[2-(isoquinolin-3-ylamino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one?
The InChIKey is KICDFLAQNLAMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S.C3H3F3O/c1-15-8-9-19-17(11-15)7-4-10-25(19)22(27)28-14-21(26)24-20-12-16-5-2-3-6-18(16)13-23-20;1-2(7)3(4,5)6/h2-3,5-6,8-9,11-13H,4,7,10,14H2,1H3,(H,23,24,26);1H3.
What are the key properties of S-[2-(isoquinolin-3-ylamino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one?
S-[2-(isoquinolin-3-ylamino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one has a molecular weight of 503.55 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(isoquinolin-3-ylamino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 24876888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).