3-benzyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

C25H23FN4O4S — CID 4232233

IUPAC3-benzyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(C)C)sc2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccccc1F
InChIInChI=1S/C25H23FN4O4S/c1-15-20-22(32)29(13-16-9-5-4-6-10-16)25(34)30(24(20)35-21(15)23(33)28(2)3)14-19(31)27-18-12-8-7-11-17(18)26/h4-12H,13-14H2,1-3H3,(H,27,31)
InChIKeyPYYYJTLVKKNZEN-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.06
Rot. Bonds6

About 3-benzyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

3-benzyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4232233) has the molecular formula C25H23FN4O4S and a molecular weight of 494.55 g/mol. Its IUPAC name is 3-benzyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4232233
Molecular FormulaC25H23FN4O4S
Molecular Weight494.55 g/mol
Exact Mass494.14
IUPAC Name3-benzyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(C)C)sc2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccccc1F
InChIInChI=1S/C25H23FN4O4S/c1-15-20-22(32)29(13-16-9-5-4-6-10-16)25(34)30(24(20)35-21(15)23(33)28(2)3)14-19(31)27-18-12-8-7-11-17(18)26/h4-12H,13-14H2,1-3H3,(H,27,31)
InChIKeyPYYYJTLVKKNZEN-UHFFFAOYSA-N
XLogP3.06
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-benzyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (CID 4232233) is 3-benzyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-benzyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-benzyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)N(C)C)sc2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccccc1F.
What is the InChIKey of 3-benzyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is PYYYJTLVKKNZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O4S/c1-15-20-22(32)29(13-16-9-5-4-6-10-16)25(34)30(24(20)35-21(15)23(33)28(2)3)14-19(31)27-18-12-8-7-11-17(18)26/h4-12H,13-14H2,1-3H3,(H,27,31).
What are the key properties of 3-benzyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
3-benzyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 494.55 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4232233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).