4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-pent-4-ynoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C24H23N3O3S3 — CID 138750896

IUPAC4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-pent-4-ynoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESC#CCCC(=O)N1CCc2c(sc3nc(SCC(=O)c4cccs4)n(CC(=C)C)c(=O)c23)C1
InChIInChI=1S/C24H23N3O3S3/c1-4-5-8-20(29)26-10-9-16-19(13-26)33-22-21(16)23(30)27(12-15(2)3)24(25-22)32-14-17(28)18-7-6-11-31-18/h1,6-7,11H,2,5,8-10,12-14H2,3H3
InChIKeyNUEAGEVVXSVOIO-UHFFFAOYSA-N
MW497.67 g/mol
LogP4.37
Rot. Bonds8

About 4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-pent-4-ynoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-pent-4-ynoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 138750896) has the molecular formula C24H23N3O3S3 and a molecular weight of 497.67 g/mol. Its IUPAC name is 4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-pent-4-ynoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-pent-4-ynoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID138750896
Molecular FormulaC24H23N3O3S3
Molecular Weight497.67 g/mol
Exact Mass497.09
IUPAC Name4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-pent-4-ynoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESC#CCCC(=O)N1CCc2c(sc3nc(SCC(=O)c4cccs4)n(CC(=C)C)c(=O)c23)C1
InChIInChI=1S/C24H23N3O3S3/c1-4-5-8-20(29)26-10-9-16-19(13-26)33-22-21(16)23(30)27(12-15(2)3)24(25-22)32-14-17(28)18-7-6-11-31-18/h1,6-7,11H,2,5,8-10,12-14H2,3H3
InChIKeyNUEAGEVVXSVOIO-UHFFFAOYSA-N
XLogP4.37
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 138750689
4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-[2-(2-prop-2-ynoxyethoxy)-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 138750900
11-(cyclopropanecarbonyl)-4-cyclopropyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;ethane
CID 145041609
2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 127033692
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 989866
10-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7876815
N-(2,6-dimethylphenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135996187
2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-ethyl-N-phenylacetamide
CID 50799607
11-acetyl-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22424154
N-(2-fluorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1158638
N-cyclopentyl-2-[[11-(2-methylprop-2-enyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 6491649
ethyl 4-amino-3-oxo-5-prop-2-ynylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 155813236

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-pent-4-ynoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-pent-4-ynoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 138750896) is 4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-pent-4-ynoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-pent-4-ynoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-pent-4-ynoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is C#CCCC(=O)N1CCc2c(sc3nc(SCC(=O)c4cccs4)n(CC(=C)C)c(=O)c23)C1.
What is the InChIKey of 4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-pent-4-ynoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is NUEAGEVVXSVOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S3/c1-4-5-8-20(29)26-10-9-16-19(13-26)33-22-21(16)23(30)27(12-15(2)3)24(25-22)32-14-17(28)18-7-6-11-31-18/h1,6-7,11H,2,5,8-10,12-14H2,3H3.
What are the key properties of 4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-pent-4-ynoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-pent-4-ynoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 497.67 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-pent-4-ynoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 138750896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).