2-[3-(4-fluoro-2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide

C25H24FN3O2S2 — CID 95181794

IUPAC2-[3-(4-fluoro-2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESCc1cc(F)ccc1-n1c(SCC(=O)N[C@H](C)CCc2ccccc2)nc2ccsc2c1=O
InChIInChI=1S/C25H24FN3O2S2/c1-16-14-19(26)10-11-21(16)29-24(31)23-20(12-13-32-23)28-25(29)33-15-22(30)27-17(2)8-9-18-6-4-3-5-7-18/h3-7,10-14,17H,8-9,15H2,1-2H3,(H,27,30)/t17-/m1/s1
InChIKeyJHUPLVWTVRHLOS-QGZVFWFLSA-N
MW481.62 g/mol
LogP5.12
Rot. Bonds8

About 2-[3-(4-fluoro-2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide

2-[3-(4-fluoro-2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide (PubChem CID 95181794) has the molecular formula C25H24FN3O2S2 and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-[3-(4-fluoro-2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-(4-fluoro-2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
PubChem CID95181794
Molecular FormulaC25H24FN3O2S2
Molecular Weight481.62 g/mol
Exact Mass481.13
IUPAC Name2-[3-(4-fluoro-2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESCc1cc(F)ccc1-n1c(SCC(=O)N[C@H](C)CCc2ccccc2)nc2ccsc2c1=O
InChIInChI=1S/C25H24FN3O2S2/c1-16-14-19(26)10-11-21(16)29-24(31)23-20(12-13-32-23)28-25(29)33-15-22(30)27-17(2)8-9-18-6-4-3-5-7-18/h3-7,10-14,17H,8-9,15H2,1-2H3,(H,27,30)/t17-/m1/s1
InChIKeyJHUPLVWTVRHLOS-QGZVFWFLSA-N
XLogP5.12
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 20917916
2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 46921860
2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 4124964
N-benzyl-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926291
N-(3-methylbutan-2-yl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 17411558
2-[3-(2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 50926188
2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 46923803
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 42976264
2-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 71825269
N-butyl-2-[3-(2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926147
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2624250
N-(2-chlorophenyl)-2-[3-(2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926155

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[3-(4-fluoro-2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide (CID 95181794) is 2-[3-(4-fluoro-2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[3-(4-fluoro-2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[3-(4-fluoro-2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide is Cc1cc(F)ccc1-n1c(SCC(=O)N[C@H](C)CCc2ccccc2)nc2ccsc2c1=O.
What is the InChIKey of 2-[3-(4-fluoro-2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The InChIKey is JHUPLVWTVRHLOS-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24FN3O2S2/c1-16-14-19(26)10-11-21(16)29-24(31)23-20(12-13-32-23)28-25(29)33-15-22(30)27-17(2)8-9-18-6-4-3-5-7-18/h3-7,10-14,17H,8-9,15H2,1-2H3,(H,27,30)/t17-/m1/s1.
What are the key properties of 2-[3-(4-fluoro-2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide?
2-[3-(4-fluoro-2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide has a molecular weight of 481.62 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 95181794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).