2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H17BrN2O3S3 — CID 24576744

IUPAC2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCCS(=O)(=O)c2ccc(Br)cc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C18H17BrN2O3S3/c19-11-5-7-12(8-6-11)27(23,24)10-9-25-18-20-16(22)15-13-3-1-2-4-14(13)26-17(15)21-18/h5-8H,1-4,9-10H2,(H,20,21,22)
InChIKeyNPIBXIPQCHRRQT-UHFFFAOYSA-N
MW485.45 g/mol
LogP4.19
Rot. Bonds5

About 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 24576744) has the molecular formula C18H17BrN2O3S3 and a molecular weight of 485.45 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID24576744
Molecular FormulaC18H17BrN2O3S3
Molecular Weight485.45 g/mol
Exact Mass483.96
IUPAC Name2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCCS(=O)(=O)c2ccc(Br)cc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C18H17BrN2O3S3/c19-11-5-7-12(8-6-11)27(23,24)10-9-25-18-20-16(22)15-13-3-1-2-4-14(13)26-17(15)21-18/h5-8H,1-4,9-10H2,(H,20,21,22)
InChIKeyNPIBXIPQCHRRQT-UHFFFAOYSA-N
XLogP4.19
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3-bromophenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3980404
10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3394260
2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 880416
10-(2-methoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 110832817
2-[(2-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7575530
2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29460942
(7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40861654
2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 4597449
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2438978
10-[(E)-but-2-enyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 15304645
N-benzyl-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7169002
2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23155887

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 24576744) is 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(SCCS(=O)(=O)c2ccc(Br)cc2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is NPIBXIPQCHRRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S3/c19-11-5-7-12(8-6-11)27(23,24)10-9-25-18-20-16(22)15-13-3-1-2-4-14(13)26-17(15)21-18/h5-8H,1-4,9-10H2,(H,20,21,22).
What are the key properties of 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 485.45 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24576744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).