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

C20H20ClN3OS2 — CID 18230924

IUPAC5-[(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
SMILESC=CCn1c(SCc2ccc(Cl)nc2)nc2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C20H20ClN3OS2/c1-2-10-24-19(25)17-14-6-4-3-5-7-15(14)27-18(17)23-20(24)26-12-13-8-9-16(21)22-11-13/h2,8-9,11H,1,3-7,10,12H2
InChIKeyRCLXGSUQHLXIDL-UHFFFAOYSA-N
MW417.99 g/mol
LogP5.25
Rot. Bonds5

About 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

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 (PubChem CID 18230924) has the molecular formula C20H20ClN3OS2 and a molecular weight of 417.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID18230924
Molecular FormulaC20H20ClN3OS2
Molecular Weight417.99 g/mol
Exact Mass417.07
IUPAC Name5-[(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
SMILESC=CCn1c(SCc2ccc(Cl)nc2)nc2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C20H20ClN3OS2/c1-2-10-24-19(25)17-14-6-4-3-5-7-15(14)27-18(17)23-20(24)26-12-13-8-9-16(21)22-11-13/h2,8-9,11H,1,3-7,10,12H2
InChIKeyRCLXGSUQHLXIDL-UHFFFAOYSA-N
XLogP5.25
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.99
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
10-(naphthalen-1-ylmethylsulfanyl)-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 4017977
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
N-benzyl-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 2699653
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-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4644660
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
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-[(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]-N-(2-phenylethyl)acetamide
CID 1305996
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]-N-(4-propan-2-ylphenyl)acetamide
CID 4303075
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
10-(3-methylbut-2-enylsulfanyl)-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7886105

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(SCc2ccc(Cl)nc2)nc2sc3c(c2c1=O)CCCCC3.
What is the InChIKey of 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?
The InChIKey is RCLXGSUQHLXIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS2/c1-2-10-24-19(25)17-14-6-4-3-5-7-15(14)27-18(17)23-20(24)26-12-13-8-9-16(21)22-11-13/h2,8-9,11H,1,3-7,10,12H2.
What are the key properties of 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?
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 has a molecular weight of 417.99 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18230924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).