1-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide

C19H20FN4O2S+ — CID 9023060

IUPAC1-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide
SMILESNC(=O)C1CC[NH+](Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C19H19FN4O2S/c20-13-3-1-11(2-4-13)14-10-27-19-16(14)18(26)22-15(23-19)9-24-7-5-12(6-8-24)17(21)25/h1-4,10,12H,5-9H2,(H2,21,25)(H,22,23,26)/p+1
InChIKeyYBFXVOXXISZUAN-UHFFFAOYSA-O
MW387.46 g/mol
LogP1.07
Rot. Bonds4

About 1-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide

1-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide (PubChem CID 9023060) has the molecular formula C19H20FN4O2S+ and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide
PubChem CID9023060
Molecular FormulaC19H20FN4O2S+
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name1-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide
SMILESNC(=O)C1CC[NH+](Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C19H19FN4O2S/c20-13-3-1-11(2-4-13)14-10-27-19-16(14)18(26)22-15(23-19)9-24-7-5-12(6-8-24)17(21)25/h1-4,10,12H,5-9H2,(H2,21,25)(H,22,23,26)/p+1
InChIKeyYBFXVOXXISZUAN-UHFFFAOYSA-O
XLogP1.07
TPSA93.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-fluorophenyl)-2-(piperidin-1-ium-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023008
5-(4-fluorophenyl)-2-(morpholin-4-ium-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023047
1-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide
CID 9291984
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023153
ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59298610
ethyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine-1-carboxylate
CID 9023058
5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889653
2-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8602625
1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxamide
CID 2461098
[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 8015405
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24630278
2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784528

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide (CID 9023060) is 1-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide is NC(=O)C1CC[NH+](Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)CC1.
What is the InChIKey of 1-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide?
The InChIKey is YBFXVOXXISZUAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19FN4O2S/c20-13-3-1-11(2-4-13)14-10-27-19-16(14)18(26)22-15(23-19)9-24-7-5-12(6-8-24)17(21)25/h1-4,10,12H,5-9H2,(H2,21,25)(H,22,23,26)/p+1.
What are the key properties of 1-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide?
1-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 387.46 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 9023060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).