3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one

C17H12ClN3O2S2 — CID 25352957

IUPAC3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2ncn1Cc1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H12ClN3O2S2/c18-11-1-3-13(4-2-11)23-8-15-20-12(9-25-15)7-21-10-19-16-14(17(21)22)5-6-24-16/h1-6,9-10H,7-8H2
InChIKeyBKDHYQIKCIVVSF-UHFFFAOYSA-N
MW389.89 g/mol
LogP4.20
Rot. Bonds5

About 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one

3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 25352957) has the molecular formula C17H12ClN3O2S2 and a molecular weight of 389.89 g/mol. Its IUPAC name is 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID25352957
Molecular FormulaC17H12ClN3O2S2
Molecular Weight389.89 g/mol
Exact Mass389.01
IUPAC Name3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2ncn1Cc1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H12ClN3O2S2/c18-11-1-3-13(4-2-11)23-8-15-20-12(9-25-15)7-21-10-19-16-14(17(21)22)5-6-24-16/h1-6,9-10H,7-8H2
InChIKeyBKDHYQIKCIVVSF-UHFFFAOYSA-N
XLogP4.20
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one (CID 25352957) is 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one is O=c1c2ccsc2ncn1Cc1csc(COc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BKDHYQIKCIVVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2S2/c18-11-1-3-13(4-2-11)23-8-15-20-12(9-25-15)7-21-10-19-16-14(17(21)22)5-6-24-16/h1-6,9-10H,7-8H2.
What are the key properties of 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 389.89 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 25352957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).