6-(4-fluoro-1,1-dioxothian-4-yl)-7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1H-quinazolin-2-one

C24H25F4N3O3S — CID 163257269

IUPAC6-(4-fluoro-1,1-dioxothian-4-yl)-7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1H-quinazolin-2-one
SMILESCc1cc2[nH]c(=O)nc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2cc1C1(F)CCS(=O)(=O)CC1
InChIInChI=1S/C24H25F4N3O3S/c1-13-11-20-17(12-19(13)23(25)7-9-35(33,34)10-8-23)21(31-22(32)30-20)29-15(3)16-5-4-6-18(14(16)2)24(26,27)28/h4-6,11-12,15H,7-10H2,1-3H3,(H2,29,30,31,32)/t15-/m1/s1
InChIKeyRCSNBUFKVOSQDV-OAHLLOKOSA-N
MW511.54 g/mol
LogP5.11
Rot. Bonds4

About 6-(4-fluoro-1,1-dioxothian-4-yl)-7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1H-quinazolin-2-one

6-(4-fluoro-1,1-dioxothian-4-yl)-7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1H-quinazolin-2-one (PubChem CID 163257269) has the molecular formula C24H25F4N3O3S and a molecular weight of 511.54 g/mol. Its IUPAC name is 6-(4-fluoro-1,1-dioxothian-4-yl)-7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1H-quinazolin-2-one.

Molecular Properties

Compound Name6-(4-fluoro-1,1-dioxothian-4-yl)-7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1H-quinazolin-2-one
PubChem CID163257269
Molecular FormulaC24H25F4N3O3S
Molecular Weight511.54 g/mol
Exact Mass511.16
IUPAC Name6-(4-fluoro-1,1-dioxothian-4-yl)-7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1H-quinazolin-2-one
SMILESCc1cc2[nH]c(=O)nc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2cc1C1(F)CCS(=O)(=O)CC1
InChIInChI=1S/C24H25F4N3O3S/c1-13-11-20-17(12-19(13)23(25)7-9-35(33,34)10-8-23)21(31-22(32)30-20)29-15(3)16-5-4-6-18(14(16)2)24(26,27)28/h4-6,11-12,15H,7-10H2,1-3H3,(H2,29,30,31,32)/t15-/m1/s1
InChIKeyRCSNBUFKVOSQDV-OAHLLOKOSA-N
XLogP5.11
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-((2-oxo-1-(o-tolyl)-7-(trifluoromethyl)-1,2-dihydroquinazolin-4-yl)amino)ethane-1-sulfonamide
CID 146714109
N-cyclopropyl-2-((2-oxo-1-(o-tolyl)-7-(trifluoromethyl)-1,2-dihydroquinazolin-4-yl)amino)ethane-1-sulfonamide
CID 148115080
N,N-dimethyl-2-((2-oxo-1-(o-tolyl)-7-(trifluoromethyl)-1,2-dihydroquinazolin-4-yl)amino)ethane-1-sulfonamide
CID 149401402
3-((2-Oxo-1-(o-tolyl)-7-(trifluoro-methyl)-1,2-dihydroquinazolin-4-yl)-amino)propane-1-sulfonamide
CID 153608428
N-methyl-3-((2-oxo-1-(o-tolyl)-7-(trifluoromethyl)-1,2-dihydroquinazolin-4-yl)amino)propane-1-sulfonamide
CID 153608629
N,N-dimethyl-3-((2-oxo-1-(o-tolyl)-7-(trifluoromethyl)-1,2-dihydroquinazolin-4-yl)amino)propane-1-sulfonamide
CID 153608872
2-((2-Oxo-1-(o-tolyl)-7-(trifluoro-methyl)-1,2-dihydroquinazolin-4-yl)-amino)ethane-1-sulfonamide
CID 153608873
5-[7-(difluoromethyl)-6-[2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1,1-dioxothian-4-yl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 139398410
2-[[1-(2-Methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfinamide
CID 154933633
4-[1-[3-Amino-5-(trifluoromethyl)phenyl]ethylamino]-1,6,7-trimethylquinazolin-2-one
CID 163257370
6-(3-amino-1,1-dioxothiolan-3-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1-methyl-7-(methylamino)quinazolin-2-one
CID 167022618
(3R)-24-(1,1-dioxothian-4-yl)-9,9-difluoro-3,12,12-trimethyl-2,13,20,27-tetrazapentacyclo[18.6.2.210,13.14,8.021,26]hentriaconta-1(27),4(31),5,7,21(26),22,24-heptaen-28-one
CID 169254672

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-1,1-dioxothian-4-yl)-7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1H-quinazolin-2-one?
The IUPAC name of 6-(4-fluoro-1,1-dioxothian-4-yl)-7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1H-quinazolin-2-one (CID 163257269) is 6-(4-fluoro-1,1-dioxothian-4-yl)-7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1H-quinazolin-2-one.
What is the SMILES notation for 6-(4-fluoro-1,1-dioxothian-4-yl)-7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1H-quinazolin-2-one?
The canonical SMILES for 6-(4-fluoro-1,1-dioxothian-4-yl)-7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1H-quinazolin-2-one is Cc1cc2[nH]c(=O)nc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2cc1C1(F)CCS(=O)(=O)CC1.
What is the InChIKey of 6-(4-fluoro-1,1-dioxothian-4-yl)-7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1H-quinazolin-2-one?
The InChIKey is RCSNBUFKVOSQDV-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25F4N3O3S/c1-13-11-20-17(12-19(13)23(25)7-9-35(33,34)10-8-23)21(31-22(32)30-20)29-15(3)16-5-4-6-18(14(16)2)24(26,27)28/h4-6,11-12,15H,7-10H2,1-3H3,(H2,29,30,31,32)/t15-/m1/s1.
What are the key properties of 6-(4-fluoro-1,1-dioxothian-4-yl)-7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1H-quinazolin-2-one?
6-(4-fluoro-1,1-dioxothian-4-yl)-7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1H-quinazolin-2-one has a molecular weight of 511.54 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-1,1-dioxothian-4-yl)-7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1H-quinazolin-2-one is sourced from PubChem (CID 163257269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).