2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methylsulfanyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H27N5OS3 — CID 6001035

IUPAC2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methylsulfanyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(CSC2NC(=O)c3c(sc4c3CCCC4)N2)nnc1SC/C=C/c1ccccc1
InChIInChI=1S/C25H27N5OS3/c1-2-14-30-20(28-29-25(30)32-15-8-11-17-9-4-3-5-10-17)16-33-24-26-22(31)21-18-12-6-7-13-19(18)34-23(21)27-24/h2-5,8-11,24,27H,1,6-7,12-16H2,(H,26,31)/b11-8+
InChIKeyYLULXOPUDJNRAR-DHZHZOJOSA-N
MW509.73 g/mol
LogP5.58
Rot. Bonds9

About 2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methylsulfanyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methylsulfanyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 6001035) has the molecular formula C25H27N5OS3 and a molecular weight of 509.73 g/mol. Its IUPAC name is 2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methylsulfanyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methylsulfanyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID6001035
Molecular FormulaC25H27N5OS3
Molecular Weight509.73 g/mol
Exact Mass509.14
IUPAC Name2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methylsulfanyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(CSC2NC(=O)c3c(sc4c3CCCC4)N2)nnc1SC/C=C/c1ccccc1
InChIInChI=1S/C25H27N5OS3/c1-2-14-30-20(28-29-25(30)32-15-8-11-17-9-4-3-5-10-17)16-33-24-26-22(31)21-18-12-6-7-13-19(18)34-23(21)27-24/h2-5,8-11,24,27H,1,6-7,12-16H2,(H,26,31)/b11-8+
InChIKeyYLULXOPUDJNRAR-DHZHZOJOSA-N
XLogP5.58
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.73
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methylsulfanyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-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
3-(4-fluorophenyl)-5-(3-phenylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 4893758
(E)-N-methyl-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-en-1-amine
CID 26334682
3-[[4-(2-phenylethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 71963040
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 17302832
propan-2-yl 2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19733311
2-[(4-oxo-3-prop-2-enyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide
CID 4570976
1-(3-phenylprop-2-enyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 175517737
2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 21012720
2-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23933453
(2S,7S)-7-ethyl-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276094
3-[(E)-3-phenylprop-2-enyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 16571131

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methylsulfanyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methylsulfanyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 6001035) is 2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methylsulfanyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methylsulfanyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methylsulfanyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCn1c(CSC2NC(=O)c3c(sc4c3CCCC4)N2)nnc1SC/C=C/c1ccccc1.
What is the InChIKey of 2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methylsulfanyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is YLULXOPUDJNRAR-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H27N5OS3/c1-2-14-30-20(28-29-25(30)32-15-8-11-17-9-4-3-5-10-17)16-33-24-26-22(31)21-18-12-6-7-13-19(18)34-23(21)27-24/h2-5,8-11,24,27H,1,6-7,12-16H2,(H,26,31)/b11-8+.
What are the key properties of 2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methylsulfanyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methylsulfanyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 509.73 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methylsulfanyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6001035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).