2-[(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H21N5OS3 — CID 2248288

IUPAC2-[(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCSc1nnc(CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1-c1ccccc1
InChIInChI=1S/C22H21N5OS3/c1-2-12-29-22-26-25-17(27(22)14-8-4-3-5-9-14)13-30-21-23-19(28)18-15-10-6-7-11-16(15)31-20(18)24-21/h2-5,8-9H,1,6-7,10-13H2,(H,23,24,28)
InChIKeyLKYHCJUYKLEAQC-UHFFFAOYSA-N
MW467.65 g/mol
LogP5.01
Rot. Bonds7

About 2-[(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2248288) has the molecular formula C22H21N5OS3 and a molecular weight of 467.65 g/mol. Its IUPAC name is 2-[(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2248288
Molecular FormulaC22H21N5OS3
Molecular Weight467.65 g/mol
Exact Mass467.09
IUPAC Name2-[(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCSc1nnc(CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1-c1ccccc1
InChIInChI=1S/C22H21N5OS3/c1-2-12-29-22-26-25-17(27(22)14-8-4-3-5-9-14)13-30-21-23-19(28)18-15-10-6-7-11-16(15)31-20(18)24-21/h2-5,8-9H,1,6-7,10-13H2,(H,23,24,28)
InChIKeyLKYHCJUYKLEAQC-UHFFFAOYSA-N
XLogP5.01
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2248288) is 2-[(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCSc1nnc(CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1-c1ccccc1.
What is the InChIKey of 2-[(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is LKYHCJUYKLEAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS3/c1-2-12-29-22-26-25-17(27(22)14-8-4-3-5-9-14)13-30-21-23-19(28)18-15-10-6-7-11-16(15)31-20(18)24-21/h2-5,8-9H,1,6-7,10-13H2,(H,23,24,28).
What are the key properties of 2-[(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 467.65 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2248288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).