8-chloro-2-[(3,5-dihydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C17H12ClN3O3S — CID 135927936

IUPAC8-chloro-2-[(3,5-dihydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNc2cc(O)cc(O)c2)nc2c1sc1ccc(Cl)cc12
InChIInChI=1S/C17H12ClN3O3S/c18-8-1-2-13-12(3-8)15-16(25-13)17(24)21-14(20-15)7-19-9-4-10(22)6-11(23)5-9/h1-6,19,22-23H,7H2,(H,20,21,24)
InChIKeySJHSISOAEIVKHQ-UHFFFAOYSA-N
MW373.82 g/mol
LogP3.81
Rot. Bonds3

About 8-chloro-2-[(3,5-dihydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

8-chloro-2-[(3,5-dihydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927936) has the molecular formula C17H12ClN3O3S and a molecular weight of 373.82 g/mol. Its IUPAC name is 8-chloro-2-[(3,5-dihydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-chloro-2-[(3,5-dihydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927936
Molecular FormulaC17H12ClN3O3S
Molecular Weight373.82 g/mol
Exact Mass373.03
IUPAC Name8-chloro-2-[(3,5-dihydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNc2cc(O)cc(O)c2)nc2c1sc1ccc(Cl)cc12
InChIInChI=1S/C17H12ClN3O3S/c18-8-1-2-13-12(3-8)15-16(25-13)17(24)21-14(20-15)7-19-9-4-10(22)6-11(23)5-9/h1-6,19,22-23H,7H2,(H,20,21,24)
InChIKeySJHSISOAEIVKHQ-UHFFFAOYSA-N
XLogP3.81
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 8-chloro-2-[(3,5-dihydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

Benzothienopyrimidinone deriv., 6n
CID 135927908
Benzothienopyrimidinone deriv., 6p
CID 135927909
Benzothienopyrimidinone deriv., 6s
CID 135927910
Benzothienopyrimidinone deriv., 6m
CID 135927932
Benzothienopyrimidinone deriv., 6o
CID 135927933
Benzothienopyrimidinone deriv., 6r
CID 135927937
Benzothienopyrimidinone deriv., 19b
CID 135927971
Benzothienopyrimidinone deriv., 19c
CID 135927972
Benzothienopyrimidinone deriv., 6t
CID 135927938
2-[(3-hydroxyanilino)methyl]-8-(trifluoromethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 136409274
2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25018936
8-chloro-2-[(3-hydroxy-4-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 135856895

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(3,5-dihydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-chloro-2-[(3,5-dihydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927936) is 8-chloro-2-[(3,5-dihydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-chloro-2-[(3,5-dihydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-chloro-2-[(3,5-dihydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(CNc2cc(O)cc(O)c2)nc2c1sc1ccc(Cl)cc12.
What is the InChIKey of 8-chloro-2-[(3,5-dihydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is SJHSISOAEIVKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O3S/c18-8-1-2-13-12(3-8)15-16(25-13)17(24)21-14(20-15)7-19-9-4-10(22)6-11(23)5-9/h1-6,19,22-23H,7H2,(H,20,21,24).
What are the key properties of 8-chloro-2-[(3,5-dihydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-chloro-2-[(3,5-dihydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 373.82 g/mol, XLogP of 3.81, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(3,5-dihydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).