2-[(3-hydroxyanilino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C23H17N3O2S — CID 135927972

IUPAC2-[(3-hydroxyanilino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNc2cccc(O)c2)nc2c1sc1ccc(-c3ccccc3)cc12
InChIInChI=1S/C23H17N3O2S/c27-17-8-4-7-16(12-17)24-13-20-25-21-18-11-15(14-5-2-1-3-6-14)9-10-19(18)29-22(21)23(28)26-20/h1-12,24,27H,13H2,(H,25,26,28)
InChIKeyFMYNFWDKPWRVHK-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.12
Rot. Bonds4

About 2-[(3-hydroxyanilino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

2-[(3-hydroxyanilino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927972) has the molecular formula C23H17N3O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[(3-hydroxyanilino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-hydroxyanilino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927972
Molecular FormulaC23H17N3O2S
Molecular Weight399.48 g/mol
Exact Mass399.10
IUPAC Name2-[(3-hydroxyanilino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNc2cccc(O)c2)nc2c1sc1ccc(-c3ccccc3)cc12
InChIInChI=1S/C23H17N3O2S/c27-17-8-4-7-16(12-17)24-13-20-25-21-18-11-15(14-5-2-1-3-6-14)9-10-19(18)29-22(21)23(28)26-20/h1-12,24,27H,13H2,(H,25,26,28)
InChIKeyFMYNFWDKPWRVHK-UHFFFAOYSA-N
XLogP5.12
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxyanilino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-hydroxyanilino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927972) is 2-[(3-hydroxyanilino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-hydroxyanilino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-hydroxyanilino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(CNc2cccc(O)c2)nc2c1sc1ccc(-c3ccccc3)cc12.
What is the InChIKey of 2-[(3-hydroxyanilino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is FMYNFWDKPWRVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2S/c27-17-8-4-7-16(12-17)24-13-20-25-21-18-11-15(14-5-2-1-3-6-14)9-10-19(18)29-22(21)23(28)26-20/h1-12,24,27H,13H2,(H,25,26,28).
What are the key properties of 2-[(3-hydroxyanilino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(3-hydroxyanilino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 399.48 g/mol, XLogP of 5.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxyanilino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).