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

C17H12ClN3O2S — CID 135927932

IUPAC8-chloro-2-[(2-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNc2ccccc2O)nc2c1sc1ccc(Cl)cc12
InChIInChI=1S/C17H12ClN3O2S/c18-9-5-6-13-10(7-9)15-16(24-13)17(23)21-14(20-15)8-19-11-3-1-2-4-12(11)22/h1-7,19,22H,8H2,(H,20,21,23)
InChIKeyLYZZPEGRDNPLAU-UHFFFAOYSA-N
MW357.82 g/mol
LogP4.11
Rot. Bonds3

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

8-chloro-2-[(2-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927932) has the molecular formula C17H12ClN3O2S and a molecular weight of 357.82 g/mol. Its IUPAC name is 8-chloro-2-[(2-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-chloro-2-[(2-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927932
Molecular FormulaC17H12ClN3O2S
Molecular Weight357.82 g/mol
Exact Mass357.03
IUPAC Name8-chloro-2-[(2-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNc2ccccc2O)nc2c1sc1ccc(Cl)cc12
InChIInChI=1S/C17H12ClN3O2S/c18-9-5-6-13-10(7-9)15-16(24-13)17(23)21-14(20-15)8-19-11-3-1-2-4-12(11)22/h1-7,19,22H,8H2,(H,20,21,23)
InChIKeyLYZZPEGRDNPLAU-UHFFFAOYSA-N
XLogP4.11
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

Benzothienopyrimidinone deriv., 6n
CID 135927908
Benzothienopyrimidinone deriv., 6l
CID 135856881
Benzothienopyrimidinone deriv., 6p
CID 135927909
Benzothienopyrimidinone deriv., 6s
CID 135927910
Benzothienopyrimidinone deriv., 6o
CID 135927933
Benzothienopyrimidinone deriv., 6q
CID 135927936
Benzothienopyrimidinone deriv., 6r
CID 135927937
Benzothienopyrimidinone deriv., 6t
CID 135927938
5-(2-chlorophenyl)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2576716
N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl)acetamide
CID 27371927
6-(4-fluorophenyl)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136093444
2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25018935

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(2-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-chloro-2-[(2-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927932) is 8-chloro-2-[(2-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-chloro-2-[(2-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-chloro-2-[(2-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(CNc2ccccc2O)nc2c1sc1ccc(Cl)cc12.
What is the InChIKey of 8-chloro-2-[(2-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is LYZZPEGRDNPLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2S/c18-9-5-6-13-10(7-9)15-16(24-13)17(23)21-14(20-15)8-19-11-3-1-2-4-12(11)22/h1-7,19,22H,8H2,(H,20,21,23).
What are the key properties of 8-chloro-2-[(2-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-chloro-2-[(2-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 357.82 g/mol, XLogP of 4.11, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(2-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).