(3S)-3-[(2-fluorophenyl)methyl]-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid

C19H18FN3O2S — CID 95556815

IUPAC(3S)-3-[(2-fluorophenyl)methyl]-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@]1(Cc2ccccc2F)CCCN(c2ncnc3sccc23)C1
InChIInChI=1S/C19H18FN3O2S/c20-15-5-2-1-4-13(15)10-19(18(24)25)7-3-8-23(11-19)16-14-6-9-26-17(14)22-12-21-16/h1-2,4-6,9,12H,3,7-8,10-11H2,(H,24,25)/t19-/m0/s1
InChIKeyIAEAYHXJNOSDSH-IBGZPJMESA-N
MW371.44 g/mol
LogP3.74
Rot. Bonds4

About (3S)-3-[(2-fluorophenyl)methyl]-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid

(3S)-3-[(2-fluorophenyl)methyl]-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid (PubChem CID 95556815) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is (3S)-3-[(2-fluorophenyl)methyl]-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(2-fluorophenyl)methyl]-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid
PubChem CID95556815
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name(3S)-3-[(2-fluorophenyl)methyl]-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@]1(Cc2ccccc2F)CCCN(c2ncnc3sccc23)C1
InChIInChI=1S/C19H18FN3O2S/c20-15-5-2-1-4-13(15)10-19(18(24)25)7-3-8-23(11-19)16-14-6-9-26-17(14)22-12-21-16/h1-2,4-6,9,12H,3,7-8,10-11H2,(H,24,25)/t19-/m0/s1
InChIKeyIAEAYHXJNOSDSH-IBGZPJMESA-N
XLogP3.74
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-fluorophenyl)methyl]-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-3-[(2-fluorophenyl)methyl]-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid (CID 95556815) is (3S)-3-[(2-fluorophenyl)methyl]-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-[(2-fluorophenyl)methyl]-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-[(2-fluorophenyl)methyl]-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid is O=C(O)[C@]1(Cc2ccccc2F)CCCN(c2ncnc3sccc23)C1.
What is the InChIKey of (3S)-3-[(2-fluorophenyl)methyl]-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid?
The InChIKey is IAEAYHXJNOSDSH-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18FN3O2S/c20-15-5-2-1-4-13(15)10-19(18(24)25)7-3-8-23(11-19)16-14-6-9-26-17(14)22-12-21-16/h1-2,4-6,9,12H,3,7-8,10-11H2,(H,24,25)/t19-/m0/s1.
What are the key properties of (3S)-3-[(2-fluorophenyl)methyl]-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid?
(3S)-3-[(2-fluorophenyl)methyl]-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-fluorophenyl)methyl]-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid is sourced from PubChem (CID 95556815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).