2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide

C27H25FN4O2S2 — CID 3440527

IUPAC2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide
SMILESCC(C)C(C)(C#N)NC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1Cc1ccccc1
InChIInChI=1S/C27H25FN4O2S2/c1-17(2)27(3,16-29)31-22(33)15-36-26-30-24-23(21(14-35-24)19-9-11-20(28)12-10-19)25(34)32(26)13-18-7-5-4-6-8-18/h4-12,14,17H,13,15H2,1-3H3,(H,31,33)
InChIKeyOASLHSQAEONPJU-UHFFFAOYSA-N
MW520.66 g/mol
LogP5.46
Rot. Bonds8

About 2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide

2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide (PubChem CID 3440527) has the molecular formula C27H25FN4O2S2 and a molecular weight of 520.66 g/mol. Its IUPAC name is 2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide
PubChem CID3440527
Molecular FormulaC27H25FN4O2S2
Molecular Weight520.66 g/mol
Exact Mass520.14
IUPAC Name2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide
SMILESCC(C)C(C)(C#N)NC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1Cc1ccccc1
InChIInChI=1S/C27H25FN4O2S2/c1-17(2)27(3,16-29)31-22(33)15-36-26-30-24-23(21(14-35-24)19-9-11-20(28)12-10-19)25(34)32(26)13-18-7-5-4-6-8-18/h4-12,14,17H,13,15H2,1-3H3,(H,31,33)
InChIKeyOASLHSQAEONPJU-UHFFFAOYSA-N
XLogP5.46
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.66
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide (CID 3440527) is 2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide is CC(C)C(C)(C#N)NC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide?
The InChIKey is OASLHSQAEONPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2S2/c1-17(2)27(3,16-29)31-22(33)15-36-26-30-24-23(21(14-35-24)19-9-11-20(28)12-10-19)25(34)32(26)13-18-7-5-4-6-8-18/h4-12,14,17H,13,15H2,1-3H3,(H,31,33).
What are the key properties of 2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide?
2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide has a molecular weight of 520.66 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 3440527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).