6-(butylamino)-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one;6-[3-(propylamino)propylamino]-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one

C44H39F6N5O2S2 — CID 165035189

IUPAC6-(butylamino)-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one;6-[3-(propylamino)propylamino]-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one
SMILESCCCCNc1nc2ccccc2c2c(=O)c3cc(C(F)(F)F)ccc3sc12.CCCNCCCNc1nc2ccccc2c2c(=O)c3cc(C(F)(F)F)ccc3sc12
InChIInChI=1S/C23H22F3N3OS.C21H17F3N2OS/c1-2-10-27-11-5-12-28-22-21-19(15-6-3-4-7-17(15)29-22)20(30)16-13-14(23(24,25)26)8-9-18(16)31-21;1-2-3-10-25-20-19-17(13-6-4-5-7-15(13)26-20)18(27)14-11-12(21(22,23)24)8-9-16(14)28-19/h3-4,6-9,13,27H,2,5,10-12H2,1H3,(H,28,29);4-9,11H,2-3,10H2,1H3,(H,25,26)
InChIKeyNGTPRYWRGAYJJP-UHFFFAOYSA-N
MW847.95 g/mol
LogP11.98
Rot. Bonds11

About 6-(butylamino)-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one;6-[3-(propylamino)propylamino]-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one

6-(butylamino)-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one;6-[3-(propylamino)propylamino]-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one (PubChem CID 165035189) has the molecular formula C44H39F6N5O2S2 and a molecular weight of 847.95 g/mol. Its IUPAC name is 6-(butylamino)-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one;6-[3-(propylamino)propylamino]-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one.

Molecular Properties

Compound Name6-(butylamino)-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one;6-[3-(propylamino)propylamino]-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one
PubChem CID165035189
Molecular FormulaC44H39F6N5O2S2
Molecular Weight847.95 g/mol
Exact Mass847.24
IUPAC Name6-(butylamino)-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one;6-[3-(propylamino)propylamino]-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one
SMILESCCCCNc1nc2ccccc2c2c(=O)c3cc(C(F)(F)F)ccc3sc12.CCCNCCCNc1nc2ccccc2c2c(=O)c3cc(C(F)(F)F)ccc3sc12
InChIInChI=1S/C23H22F3N3OS.C21H17F3N2OS/c1-2-10-27-11-5-12-28-22-21-19(15-6-3-4-7-17(15)29-22)20(30)16-13-14(23(24,25)26)8-9-18(16)31-21;1-2-3-10-25-20-19-17(13-6-4-5-7-15(13)26-20)18(27)14-11-12(21(22,23)24)8-9-16(14)28-19/h3-4,6-9,13,27H,2,5,10-12H2,1H3,(H,28,29);4-9,11H,2-3,10H2,1H3,(H,25,26)
InChIKeyNGTPRYWRGAYJJP-UHFFFAOYSA-N
XLogP11.98
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.95
LogP ≤ 511.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-(butylamino)-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one;6-[3-(propylamino)propylamino]-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one with MolForge

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Related Compounds

6-(butylamino)-8-fluorothiochromeno[2,3-c]quinolin-12-one
CID 161026331
6-(2-hydroxyethylamino)-10-methoxythiochromeno[2,3-c]quinolin-12-one
CID 139572274
4-chloro-6-(propylamino)thiochromeno[2,3-c]quinolin-12-one
CID 175359513
10-fluoro-6-(pyridin-2-ylamino)thiochromeno[2,3-c]quinolin-12-one
CID 146501121
10-fluoro-6-propoxythiochromeno[2,3-c]quinolin-12-one
CID 158249277
N-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54807366
3-ethyl-N-propyl-6-(trifluoromethyl)quinolin-2-amine
CID 63524713
ethyl 3-amino-4-(butylamino)thieno[3,2-c]quinoline-2-carboxylate
CID 11163711
3-(propylamino)-N-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide
CID 46365322
bis(6-anilino-10-fluorothiochromeno[2,3-c]quinolin-12-one);10-fluoro-6-(pyridin-2-ylamino)thiochromeno[2,3-c]quinolin-12-one;10-fluoro-6-(pyridin-3-ylamino)thiochromeno[2,3-c]quinolin-12-one
CID 159211063
4-(butylamino)-2-(4-fluorophenyl)-1H-pyrazolo[4,3-c]quinolin-3-one
CID 141107442
N-ethyl-N'-(3-methylquinolin-2-yl)propane-1,3-diamine
CID 63229477

Frequently Asked Questions

What is the IUPAC name of 6-(butylamino)-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one;6-[3-(propylamino)propylamino]-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one?
The IUPAC name of 6-(butylamino)-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one;6-[3-(propylamino)propylamino]-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one (CID 165035189) is 6-(butylamino)-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one;6-[3-(propylamino)propylamino]-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one.
What is the SMILES notation for 6-(butylamino)-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one;6-[3-(propylamino)propylamino]-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one?
The canonical SMILES for 6-(butylamino)-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one;6-[3-(propylamino)propylamino]-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one is CCCCNc1nc2ccccc2c2c(=O)c3cc(C(F)(F)F)ccc3sc12.CCCNCCCNc1nc2ccccc2c2c(=O)c3cc(C(F)(F)F)ccc3sc12.
What is the InChIKey of 6-(butylamino)-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one;6-[3-(propylamino)propylamino]-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one?
The InChIKey is NGTPRYWRGAYJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3OS.C21H17F3N2OS/c1-2-10-27-11-5-12-28-22-21-19(15-6-3-4-7-17(15)29-22)20(30)16-13-14(23(24,25)26)8-9-18(16)31-21;1-2-3-10-25-20-19-17(13-6-4-5-7-15(13)26-20)18(27)14-11-12(21(22,23)24)8-9-16(14)28-19/h3-4,6-9,13,27H,2,5,10-12H2,1H3,(H,28,29);4-9,11H,2-3,10H2,1H3,(H,25,26).
What are the key properties of 6-(butylamino)-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one;6-[3-(propylamino)propylamino]-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one?
6-(butylamino)-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one;6-[3-(propylamino)propylamino]-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one has a molecular weight of 847.95 g/mol, XLogP of 11.98, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one;6-[3-(propylamino)propylamino]-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one is sourced from PubChem (CID 165035189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).