3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-thieno[3,4-d]pyrimidine-2,4-dione

C20H20FN3O3S — CID 14500398

IUPAC3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-thieno[3,4-d]pyrimidine-2,4-dione
SMILESO=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3cscc3c2=O)CC1
InChIInChI=1S/C20H20FN3O3S/c21-15-3-1-13(2-4-15)18(25)14-5-7-23(8-6-14)9-10-24-19(26)16-11-28-12-17(16)22-20(24)27/h1-4,11-12,14H,5-10H2,(H,22,27)
InChIKeyBFLDBQJLWNSNDR-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.49
Rot. Bonds5

About 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-thieno[3,4-d]pyrimidine-2,4-dione

3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-thieno[3,4-d]pyrimidine-2,4-dione (PubChem CID 14500398) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-thieno[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-thieno[3,4-d]pyrimidine-2,4-dione
PubChem CID14500398
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-thieno[3,4-d]pyrimidine-2,4-dione
SMILESO=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3cscc3c2=O)CC1
InChIInChI=1S/C20H20FN3O3S/c21-15-3-1-13(2-4-15)18(25)14-5-7-23(8-6-14)9-10-24-19(26)16-11-28-12-17(16)22-20(24)27/h1-4,11-12,14H,5-10H2,(H,22,27)
InChIKeyBFLDBQJLWNSNDR-UHFFFAOYSA-N
XLogP2.49
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-thieno[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-thieno[3,4-d]pyrimidine-2,4-dione (CID 14500398) is 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-thieno[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-thieno[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-thieno[3,4-d]pyrimidine-2,4-dione is O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3cscc3c2=O)CC1.
What is the InChIKey of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-thieno[3,4-d]pyrimidine-2,4-dione?
The InChIKey is BFLDBQJLWNSNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c21-15-3-1-13(2-4-15)18(25)14-5-7-23(8-6-14)9-10-24-19(26)16-11-28-12-17(16)22-20(24)27/h1-4,11-12,14H,5-10H2,(H,22,27).
What are the key properties of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-thieno[3,4-d]pyrimidine-2,4-dione?
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-thieno[3,4-d]pyrimidine-2,4-dione has a molecular weight of 401.46 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-thieno[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 14500398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).