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

C23H19FN4O3S — CID 5046536

IUPACN-(3-acetamidophenyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)c1
InChIInChI=1S/C23H19FN4O3S/c1-13-19-22(25-12-28(23(19)31)11-15-5-3-6-16(24)9-15)32-20(13)21(30)27-18-8-4-7-17(10-18)26-14(2)29/h3-10,12H,11H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyTWMNFXLHJWWDGP-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.16
Rot. Bonds5

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

N-(3-acetamidophenyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 5046536) has the molecular formula C23H19FN4O3S and a molecular weight of 450.50 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID5046536
Molecular FormulaC23H19FN4O3S
Molecular Weight450.50 g/mol
Exact Mass450.12
IUPAC NameN-(3-acetamidophenyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)c1
InChIInChI=1S/C23H19FN4O3S/c1-13-19-22(25-12-28(23(19)31)11-15-5-3-6-16(24)9-15)32-20(13)21(30)27-18-8-4-7-17(10-18)26-14(2)29/h3-10,12H,11H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyTWMNFXLHJWWDGP-UHFFFAOYSA-N
XLogP4.16
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4199776
3-[(3-fluorophenyl)methyl]-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5173991
N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340
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
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
3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 20999347

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(3-acetamidophenyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 5046536) is N-(3-acetamidophenyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3-acetamidophenyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3-acetamidophenyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is CC(=O)Nc1cccc(NC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)c1.
What is the InChIKey of N-(3-acetamidophenyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is TWMNFXLHJWWDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3S/c1-13-19-22(25-12-28(23(19)31)11-15-5-3-6-16(24)9-15)32-20(13)21(30)27-18-8-4-7-17(10-18)26-14(2)29/h3-10,12H,11H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N-(3-acetamidophenyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
N-(3-acetamidophenyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 5046536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).