2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one

C16H11N3OS3 — CID 16612127

IUPAC2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2csc(-c3ccccc3)n2)nc2sccc12
InChIInChI=1S/C16H11N3OS3/c20-13-12-6-7-21-15(12)19-16(18-13)23-9-11-8-22-14(17-11)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19,20)
InChIKeyQYLOULFDYDXMHA-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.40
Rot. Bonds4

About 2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one

2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 16612127) has the molecular formula C16H11N3OS3 and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID16612127
Molecular FormulaC16H11N3OS3
Molecular Weight357.48 g/mol
Exact Mass357.01
IUPAC Name2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2csc(-c3ccccc3)n2)nc2sccc12
InChIInChI=1S/C16H11N3OS3/c20-13-12-6-7-21-15(12)19-16(18-13)23-9-11-8-22-14(17-11)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19,20)
InChIKeyQYLOULFDYDXMHA-UHFFFAOYSA-N
XLogP4.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 16612127) is 2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(SCc2csc(-c3ccccc3)n2)nc2sccc12.
What is the InChIKey of 2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QYLOULFDYDXMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3OS3/c20-13-12-6-7-21-15(12)19-16(18-13)23-9-11-8-22-14(17-11)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19,20).
What are the key properties of 2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 357.48 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16612127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).