N-(2,3-dimethylcyclohexyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

C22H24FN3O2S — CID 18195140

IUPACN-(2,3-dimethylcyclohexyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCC1CCCC(NC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)C1C
InChIInChI=1S/C22H24FN3O2S/c1-13-4-3-5-18(14(13)2)25-19(27)10-26-12-24-21-20(22(26)28)17(11-29-21)15-6-8-16(23)9-7-15/h6-9,11-14,18H,3-5,10H2,1-2H3,(H,25,27)
InChIKeyITDPAJUTLSYBMY-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.20
Rot. Bonds4

About N-(2,3-dimethylcyclohexyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

N-(2,3-dimethylcyclohexyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 18195140) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID18195140
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC NameN-(2,3-dimethylcyclohexyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCC1CCCC(NC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)C1C
InChIInChI=1S/C22H24FN3O2S/c1-13-4-3-5-18(14(13)2)25-19(27)10-26-12-24-21-20(22(26)28)17(11-29-21)15-6-8-16(23)9-7-15/h6-9,11-14,18H,3-5,10H2,1-2H3,(H,25,27)
InChIKeyITDPAJUTLSYBMY-UHFFFAOYSA-N
XLogP4.20
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 18195144
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 11870221
N-cycloheptyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7875432
2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylpropyl)acetamide
CID 7732058
5-(4-fluorophenyl)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 18195142
[(1R,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7747486
2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 9115935
[(1S,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7747484
N-[(2S)-butan-2-yl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7629298
2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-cyclohexylacetamide
CID 40823932
N-(4-bromophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40824039
2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 30762194

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 18195140) is N-(2,3-dimethylcyclohexyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is CC1CCCC(NC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)C1C.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is ITDPAJUTLSYBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-13-4-3-5-18(14(13)2)25-19(27)10-26-12-24-21-20(22(26)28)17(11-29-21)15-6-8-16(23)9-7-15/h6-9,11-14,18H,3-5,10H2,1-2H3,(H,25,27).
What are the key properties of N-(2,3-dimethylcyclohexyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
N-(2,3-dimethylcyclohexyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 413.52 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 18195140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).