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

C28H24F3N5O3S3 — CID 138750689

IUPAC4-(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
SMILESC=C(C)Cn1c(SCC(=O)c2cccs2)nc2sc3c(c2c1=O)CCN(C(=O)c1ccc(C2(C(F)(F)F)NN2)cc1)C3
InChIInChI=1S/C28H24F3N5O3S3/c1-15(2)12-36-25(39)22-18-9-10-35(24(38)16-5-7-17(8-6-16)27(33-34-27)28(29,30)31)13-21(18)42-23(22)32-26(36)41-14-19(37)20-4-3-11-40-20/h3-8,11,33-34H,1,9-10,12-14H2,2H3
InChIKeyKVJUQXFGUPULMP-UHFFFAOYSA-N
MW631.73 g/mol
LogP5.09
Rot. Bonds8

About 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

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 (PubChem CID 138750689) has the molecular formula C28H24F3N5O3S3 and a molecular weight of 631.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID138750689
Molecular FormulaC28H24F3N5O3S3
Molecular Weight631.73 g/mol
Exact Mass631.10
IUPAC Name4-(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
SMILESC=C(C)Cn1c(SCC(=O)c2cccs2)nc2sc3c(c2c1=O)CCN(C(=O)c1ccc(C2(C(F)(F)F)NN2)cc1)C3
InChIInChI=1S/C28H24F3N5O3S3/c1-15(2)12-36-25(39)22-18-9-10-35(24(38)16-5-7-17(8-6-16)27(33-34-27)28(29,30)31)13-21(18)42-23(22)32-26(36)41-14-19(37)20-4-3-11-40-20/h3-8,11,33-34H,1,9-10,12-14H2,2H3
InChIKeyKVJUQXFGUPULMP-UHFFFAOYSA-N
XLogP5.09
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.73
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
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-(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
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
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-(2,6-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
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
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
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
N'-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide
CID 3597654
2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)sulfanyl-7-[3-(1-methylcycloprop-2-en-1-yl)benzoyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 130188532

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)Cn1c(SCC(=O)c2cccs2)nc2sc3c(c2c1=O)CCN(C(=O)c1ccc(C2(C(F)(F)F)NN2)cc1)C3.
What is the InChIKey of 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?
The InChIKey is KVJUQXFGUPULMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O3S3/c1-15(2)12-36-25(39)22-18-9-10-35(24(38)16-5-7-17(8-6-16)27(33-34-27)28(29,30)31)13-21(18)42-23(22)32-26(36)41-14-19(37)20-4-3-11-40-20/h3-8,11,33-34H,1,9-10,12-14H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 631.73 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-[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 is sourced from PubChem (CID 138750689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).