3-[(2-chlorophenyl)methyl]-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one

C25H17ClN2O4S2 — CID 3516966

IUPAC3-[(2-chlorophenyl)methyl]-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccccc1Cl)c1ccc(O)c(O)c1
InChIInChI=1S/C25H17ClN2O4S2/c26-17-7-3-1-5-15(17)12-28-24(32)23-22(16-6-2-4-8-21(16)34-23)27-25(28)33-13-20(31)14-9-10-18(29)19(30)11-14/h1-11,29-30H,12-13H2
InChIKeyBGTDUIOTCYNODR-UHFFFAOYSA-N
MW509.01 g/mol
LogP5.70
Rot. Bonds6

About 3-[(2-chlorophenyl)methyl]-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one

3-[(2-chlorophenyl)methyl]-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 3516966) has the molecular formula C25H17ClN2O4S2 and a molecular weight of 509.01 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID3516966
Molecular FormulaC25H17ClN2O4S2
Molecular Weight509.01 g/mol
Exact Mass508.03
IUPAC Name3-[(2-chlorophenyl)methyl]-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccccc1Cl)c1ccc(O)c(O)c1
InChIInChI=1S/C25H17ClN2O4S2/c26-17-7-3-1-5-15(17)12-28-24(32)23-22(16-6-2-4-8-21(16)34-23)27-25(28)33-13-20(31)14-9-10-18(29)19(30)11-14/h1-11,29-30H,12-13H2
InChIKeyBGTDUIOTCYNODR-UHFFFAOYSA-N
XLogP5.70
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2134868
2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 3516967
2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3503860
5-benzyl-4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770186
3-(3-morpholin-4-ylpropyl)-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 3635108
2-[(2-chlorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 5049154
2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 5049163
5-[(2-chlorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50769887
2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 3683912
methyl 2-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647566
4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50743420
2-[(2-chlorophenyl)methylsulfanyl]-3-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 3596173

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 3516966) is 3-[(2-chlorophenyl)methyl]-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=C(CSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccccc1Cl)c1ccc(O)c(O)c1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is BGTDUIOTCYNODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O4S2/c26-17-7-3-1-5-15(17)12-28-24(32)23-22(16-6-2-4-8-21(16)34-23)27-25(28)33-13-20(31)14-9-10-18(29)19(30)11-14/h1-11,29-30H,12-13H2.
What are the key properties of 3-[(2-chlorophenyl)methyl]-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one?
3-[(2-chlorophenyl)methyl]-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 509.01 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3516966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).