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

C18H17BrN2O2S2 — CID 3980404

IUPAC2-[2-(3-bromophenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCCOc2cccc(Br)c2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C18H17BrN2O2S2/c19-11-4-3-5-12(10-11)23-8-9-24-18-20-16(22)15-13-6-1-2-7-14(13)25-17(15)21-18/h3-5,10H,1-2,6-9H2,(H,20,21,22)
InChIKeyFGKBDTYJLPSNIV-UHFFFAOYSA-N
MW437.38 g/mol
LogP4.80
Rot. Bonds5

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

2-[2-(3-bromophenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3980404) has the molecular formula C18H17BrN2O2S2 and a molecular weight of 437.38 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3980404
Molecular FormulaC18H17BrN2O2S2
Molecular Weight437.38 g/mol
Exact Mass435.99
IUPAC Name2-[2-(3-bromophenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCCOc2cccc(Br)c2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C18H17BrN2O2S2/c19-11-4-3-5-12(10-11)23-8-9-24-18-20-16(22)15-13-6-1-2-7-14(13)25-17(15)21-18/h3-5,10H,1-2,6-9H2,(H,20,21,22)
InChIKeyFGKBDTYJLPSNIV-UHFFFAOYSA-N
XLogP4.80
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(4-bromophenyl)sulfonylethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24576744
N-[2-(3-bromophenoxy)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 55975628
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 43813695
2-methyl-4-[2-(3-methylphenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7906039
5-(3-bromophenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 1015929
5,6-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575979
2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2285712
2-[(2-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7575530
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-phenoxyethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135617877
2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 4597449

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(3-bromophenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3980404) is 2-[2-(3-bromophenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(SCCOc2cccc(Br)c2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is FGKBDTYJLPSNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2S2/c19-11-4-3-5-12(10-11)23-8-9-24-18-20-16(22)15-13-6-1-2-7-14(13)25-17(15)21-18/h3-5,10H,1-2,6-9H2,(H,20,21,22).
What are the key properties of 2-[2-(3-bromophenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[2-(3-bromophenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 437.38 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3980404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).