3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one

C18H15ClF3N5O2S — CID 39013558

IUPAC3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2ccsc2c1=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H15ClF3N5O2S/c19-12-7-11(18(20,21)22)8-23-16(12)26-4-2-25(3-5-26)14(28)9-27-10-24-13-1-6-30-15(13)17(27)29/h1,6-8,10H,2-5,9H2
InChIKeyQXQDNQFSHSMZLI-UHFFFAOYSA-N
MW457.87 g/mol
LogP2.87
Rot. Bonds3

About 3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one

3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 39013558) has the molecular formula C18H15ClF3N5O2S and a molecular weight of 457.87 g/mol. Its IUPAC name is 3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID39013558
Molecular FormulaC18H15ClF3N5O2S
Molecular Weight457.87 g/mol
Exact Mass457.06
IUPAC Name3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2ccsc2c1=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H15ClF3N5O2S/c19-12-7-11(18(20,21)22)8-23-16(12)26-4-2-25(3-5-26)14(28)9-27-10-24-13-1-6-30-15(13)17(27)29/h1,6-8,10H,2-5,9H2
InChIKeyQXQDNQFSHSMZLI-UHFFFAOYSA-N
XLogP2.87
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one (CID 39013558) is 3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one is O=C(Cn1cnc2ccsc2c1=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is QXQDNQFSHSMZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O2S/c19-12-7-11(18(20,21)22)8-23-16(12)26-4-2-25(3-5-26)14(28)9-27-10-24-13-1-6-30-15(13)17(27)29/h1,6-8,10H,2-5,9H2.
What are the key properties of 3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 457.87 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 39013558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).