3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C22H18FN3O2S — CID 4199776

IUPAC3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cccc(NC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)c1
InChIInChI=1S/C22H18FN3O2S/c1-13-5-3-8-17(9-13)25-20(27)19-14(2)18-21(29-19)24-12-26(22(18)28)11-15-6-4-7-16(23)10-15/h3-10,12H,11H2,1-2H3,(H,25,27)
InChIKeyVCOFAPSSCYVWOF-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.51
Rot. Bonds4

About 3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4199776) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4199776
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cccc(NC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)c1
InChIInChI=1S/C22H18FN3O2S/c1-13-5-3-8-17(9-13)25-20(27)19-14(2)18-21(29-19)24-12-26(22(18)28)11-15-6-4-7-16(23)10-15/h3-10,12H,11H2,1-2H3,(H,25,27)
InChIKeyVCOFAPSSCYVWOF-UHFFFAOYSA-N
XLogP4.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetamidophenyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5046536
3-[(3-fluorophenyl)methyl]-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5173991
3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
CID 40842387
3-benzyl-5-methyl-4-oxo-N-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 110499715
N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340
3-[(3-fluorophenyl)methyl]-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3629716
N-(3-chlorophenyl)-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 15992768
3-[(3-fluorophenyl)methyl]-5-methyl-N-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46374555
3-ethyl-N-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5142859
3-[(3-fluorophenyl)methyl]-5-methyl-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 23989927
3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499565
propan-2-yl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842679

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 4199776) is 3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1cccc(NC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is VCOFAPSSCYVWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c1-13-5-3-8-17(9-13)25-20(27)19-14(2)18-21(29-19)24-12-26(22(18)28)11-15-6-4-7-16(23)10-15/h3-10,12H,11H2,1-2H3,(H,25,27).
What are the key properties of 3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4199776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).