3-[3-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H24FN3O2S — CID 55768585

IUPAC3-[3-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1cc(F)c2c(c1)CCCN2C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C23H24FN3O2S/c1-14-11-15-5-4-9-27(21(15)17(24)12-14)19(28)8-10-26-13-25-22-20(23(26)29)16-6-2-3-7-18(16)30-22/h11-13H,2-10H2,1H3
InChIKeyXMQHYTRFVVYLAU-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.15
Rot. Bonds3

About 3-[3-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[3-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 55768585) has the molecular formula C23H24FN3O2S and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-[3-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID55768585
Molecular FormulaC23H24FN3O2S
Molecular Weight425.53 g/mol
Exact Mass425.16
IUPAC Name3-[3-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1cc(F)c2c(c1)CCCN2C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C23H24FN3O2S/c1-14-11-15-5-4-9-27(21(15)17(24)12-14)19(28)8-10-26-13-25-22-20(23(26)29)16-6-2-3-7-18(16)30-22/h11-13H,2-10H2,1H3
InChIKeyXMQHYTRFVVYLAU-UHFFFAOYSA-N
XLogP4.15
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

N-(3,5-dimethylphenyl)-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 55919008
N-(2-amino-2-methylpropyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 119627956
ethyl 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 8891569
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 51274481
3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 119416192
3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 111561156
N-(4-chloro-3-fluorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 55796682
3-[methyl-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]amino]propanoic acid
CID 119362518
4-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]pentanoic acid
CID 119357376
3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride
CID 120572621
N-cyclohexyl-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 51264938

Frequently Asked Questions

What is the IUPAC name of 3-[3-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 55768585) is 3-[3-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1cc(F)c2c(c1)CCCN2C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-[3-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is XMQHYTRFVVYLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2S/c1-14-11-15-5-4-9-27(21(15)17(24)12-14)19(28)8-10-26-13-25-22-20(23(26)29)16-6-2-3-7-18(16)30-22/h11-13H,2-10H2,1H3.
What are the key properties of 3-[3-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[3-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 425.53 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55768585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).