1-(4,4-difluorobut-3-enyl)-5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione

C23H23F2N5O4S — CID 118011039

About 1-(4,4-difluorobut-3-enyl)-5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione

1-(4,4-difluorobut-3-enyl)-5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 118011039) has the molecular formula C23H23F2N5O4S and a molecular weight of 503.53 g/mol. Its IUPAC name is 1-(4,4-difluorobut-3-enyl)-5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-(4,4-difluorobut-3-enyl)-5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 118011039
• Molecular Formula: C23H23F2N5O4S
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.14
• IUPAC Name: 1-(4,4-difluorobut-3-enyl)-5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: Cc1c(C(=O)N2CCNC(=O)C2)sc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC=C(F)F
• InChI: InChI=1S/C23H23F2N5O4S/c1-14-18-20(32)29(10-6-15-4-2-7-26-12-15)23(34)30(9-3-5-16(24)25)22(18)35-19(14)21(33)28-11-8-27-17(31)13-28/h2,4-5,7,12H,3,6,8-11,13H2,1H3,(H,27,31)
• InChIKey: WNMSAPUODBSXJC-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 106.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorobut-3-enyl)-5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-(4,4-difluorobut-3-enyl)-5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 118011039) is 1-(4,4-difluorobut-3-enyl)-5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-(4,4-difluorobut-3-enyl)-5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-(4,4-difluorobut-3-enyl)-5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(C(=O)N2CCNC(=O)C2)sc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC=C(F)F.

What is the InChIKey of 1-(4,4-difluorobut-3-enyl)-5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is WNMSAPUODBSXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O4S/c1-14-18-20(32)29(10-6-15-4-2-7-26-12-15)23(34)30(9-3-5-16(24)25)22(18)35-19(14)21(33)28-11-8-27-17(31)13-28/h2,4-5,7,12H,3,6,8-11,13H2,1H3,(H,27,31).

What are the key properties of 1-(4,4-difluorobut-3-enyl)-5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione?

1-(4,4-difluorobut-3-enyl)-5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 503.53 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,4-difluorobut-3-enyl)-5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118011039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).