5-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one

C17H11ClN2OS2 — CID 2106370

IUPAC5-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2cccs2)nc2scc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C17H11ClN2OS2/c18-11-5-3-10(4-6-11)13-9-23-17-15(13)16(21)19-14(20-17)8-12-2-1-7-22-12/h1-7,9H,8H2,(H,19,20,21)
InChIKeyYOUOTOWAFYONFM-UHFFFAOYSA-N
MW358.88 g/mol
LogP4.96
Rot. Bonds3

About 5-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2106370) has the molecular formula C17H11ClN2OS2 and a molecular weight of 358.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2106370
Molecular FormulaC17H11ClN2OS2
Molecular Weight358.88 g/mol
Exact Mass358.00
IUPAC Name5-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2cccs2)nc2scc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C17H11ClN2OS2/c18-11-5-3-10(4-6-11)13-9-23-17-15(13)16(21)19-14(20-17)8-12-2-1-7-22-12/h1-7,9H,8H2,(H,19,20,21)
InChIKeyYOUOTOWAFYONFM-UHFFFAOYSA-N
XLogP4.96
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.88
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 2106370) is 5-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(Cc2cccs2)nc2scc(-c3ccc(Cl)cc3)c12.
What is the InChIKey of 5-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YOUOTOWAFYONFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2OS2/c18-11-5-3-10(4-6-11)13-9-23-17-15(13)16(21)19-14(20-17)8-12-2-1-7-22-12/h1-7,9H,8H2,(H,19,20,21).
What are the key properties of 5-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 358.88 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2106370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).