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

C23H20FN3O2S2 — CID 46923880

IUPAC2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(N(C)C(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C23H20FN3O2S2/c1-14-5-4-6-16(11-14)26(3)20(28)13-31-23-25-19-9-10-30-21(19)22(29)27(23)17-7-8-18(24)15(2)12-17/h4-12H,13H2,1-3H3
InChIKeyCGLWKKAGAWLXPX-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.96
Rot. Bonds5

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

2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide (PubChem CID 46923880) has the molecular formula C23H20FN3O2S2 and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide
PubChem CID46923880
Molecular FormulaC23H20FN3O2S2
Molecular Weight453.56 g/mol
Exact Mass453.10
IUPAC Name2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(N(C)C(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C23H20FN3O2S2/c1-14-5-4-6-16(11-14)26(3)20(28)13-31-23-25-19-9-10-30-21(19)22(29)27(23)17-7-8-18(24)15(2)12-17/h4-12H,13H2,1-3H3
InChIKeyCGLWKKAGAWLXPX-UHFFFAOYSA-N
XLogP4.96
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3,5-difluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)-N-methylacetamide
CID 71825235
2-[3-(4-bromophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide
CID 4119835
2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 46923878
2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 46921416
N-(5-chloro-2-methylphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46923784
2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 46923803
2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 50926296
2-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 50926258
2-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 71825269
N-(3,5-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46923833
3-(3,4-dimethylphenyl)-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46923804
2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 46923759

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide (CID 46923880) is 2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide is Cc1cccc(N(C)C(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)c1.
What is the InChIKey of 2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide?
The InChIKey is CGLWKKAGAWLXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S2/c1-14-5-4-6-16(11-14)26(3)20(28)13-31-23-25-19-9-10-30-21(19)22(29)27(23)17-7-8-18(24)15(2)12-17/h4-12H,13H2,1-3H3.
What are the key properties of 2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide?
2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide has a molecular weight of 453.56 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 46923880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).