2-phenyl-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C16H10N2OS — CID 139214488

IUPAC2-phenyl-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccc2)nc2sc3ccccc3c12
InChIInChI=1S/C16H10N2OS/c19-15-13-11-8-4-5-9-12(11)20-16(13)18-14(17-15)10-6-2-1-3-7-10/h1-9H,(H,17,18,19)
InChIKeyDDTDQNJNRRNYJD-UHFFFAOYSA-N
MW278.34 g/mol
LogP3.80
Rot. Bonds1

About 2-phenyl-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-phenyl-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 139214488) has the molecular formula C16H10N2OS and a molecular weight of 278.34 g/mol. Its IUPAC name is 2-phenyl-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-phenyl-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID139214488
Molecular FormulaC16H10N2OS
Molecular Weight278.34 g/mol
Exact Mass278.05
IUPAC Name2-phenyl-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccc2)nc2sc3ccccc3c12
InChIInChI=1S/C16H10N2OS/c19-15-13-11-8-4-5-9-12(11)20-16(13)18-14(17-15)10-6-2-1-3-7-10/h1-9H,(H,17,18,19)
InChIKeyDDTDQNJNRRNYJD-UHFFFAOYSA-N
XLogP3.80
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-phenyl-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 139214488) is 2-phenyl-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-phenyl-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-phenyl-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccccc2)nc2sc3ccccc3c12.
What is the InChIKey of 2-phenyl-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is DDTDQNJNRRNYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2OS/c19-15-13-11-8-4-5-9-12(11)20-16(13)18-14(17-15)10-6-2-1-3-7-10/h1-9H,(H,17,18,19).
What are the key properties of 2-phenyl-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-phenyl-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 278.34 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 139214488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).