5-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C22H22Cl2N2O2S2 — CID 4986072

IUPAC5-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESC=CCn1c(SCCOc2ccc(Cl)cc2Cl)nc2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C22H22Cl2N2O2S2/c1-2-10-26-21(27)19-15-6-4-3-5-7-18(15)30-20(19)25-22(26)29-12-11-28-17-9-8-14(23)13-16(17)24/h2,8-9,13H,1,3-7,10-12H2
InChIKeyJPIRUHRQMZJTLY-UHFFFAOYSA-N
MW481.47 g/mol
LogP6.39
Rot. Bonds7

About 5-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

5-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 4986072) has the molecular formula C22H22Cl2N2O2S2 and a molecular weight of 481.47 g/mol. Its IUPAC name is 5-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID4986072
Molecular FormulaC22H22Cl2N2O2S2
Molecular Weight481.47 g/mol
Exact Mass480.05
IUPAC Name5-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESC=CCn1c(SCCOc2ccc(Cl)cc2Cl)nc2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C22H22Cl2N2O2S2/c1-2-10-26-21(27)19-15-6-4-3-5-7-18(15)30-20(19)25-22(26)29-12-11-28-17-9-8-14(23)13-16(17)24/h2,8-9,13H,1,3-7,10-12H2
InChIKeyJPIRUHRQMZJTLY-UHFFFAOYSA-N
XLogP6.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3367513
2-(2-propan-2-yloxyethylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112783202
5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 18230924
N-(3-chloro-4-fluorophenyl)-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 3908484
2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 135729981
2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 2383500
N-[(3-chlorophenyl)methyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 3941366
10-[(2,5-dimethoxyphenyl)methylsulfanyl]-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8574991
2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2043450
N-cyclopropyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 2699652
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 3921624
2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 130188430

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 4986072) is 5-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is C=CCn1c(SCCOc2ccc(Cl)cc2Cl)nc2sc3c(c2c1=O)CCCCC3.
What is the InChIKey of 5-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is JPIRUHRQMZJTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2S2/c1-2-10-26-21(27)19-15-6-4-3-5-7-18(15)30-20(19)25-22(26)29-12-11-28-17-9-8-14(23)13-16(17)24/h2,8-9,13H,1,3-7,10-12H2.
What are the key properties of 5-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
5-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 481.47 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 4986072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).