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

C24H27N3O3S3 — CID 145041609

IUPAC11-(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
SMILESCC.O=C(CSc1nc2sc3c(c2c(=O)n1C1CC1)CCN(C(=O)C1CC1)C3)c1cccs1
InChIInChI=1S/C22H21N3O3S3.C2H6/c26-15(16-2-1-9-29-16)11-30-22-23-19-18(21(28)25(22)13-5-6-13)14-7-8-24(10-17(14)31-19)20(27)12-3-4-12;1-2/h1-2,9,12-13H,3-8,10-11H2;1-2H3
InChIKeyAIMALCGTVKPMDY-UHFFFAOYSA-N
MW501.70 g/mol
LogP5.15
Rot. Bonds6

About 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

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 (PubChem CID 145041609) has the molecular formula C24H27N3O3S3 and a molecular weight of 501.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID145041609
Molecular FormulaC24H27N3O3S3
Molecular Weight501.70 g/mol
Exact Mass501.12
IUPAC Name11-(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
SMILESCC.O=C(CSc1nc2sc3c(c2c(=O)n1C1CC1)CCN(C(=O)C1CC1)C3)c1cccs1
InChIInChI=1S/C22H21N3O3S3.C2H6/c26-15(16-2-1-9-29-16)11-30-22-23-19-18(21(28)25(22)13-5-6-13)14-7-8-24(10-17(14)31-19)20(27)12-3-4-12;1-2/h1-2,9,12-13H,3-8,10-11H2;1-2H3
InChIKeyAIMALCGTVKPMDY-UHFFFAOYSA-N
XLogP5.15
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.70
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.O=C(CSc1nc2sc3c(c2c(=O)n1C1CC1)CCN(C(=O)C1CC1)C3)c1cccs1.
What is the InChIKey of 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?
The InChIKey is AIMALCGTVKPMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S3.C2H6/c26-15(16-2-1-9-29-16)11-30-22-23-19-18(21(28)25(22)13-5-6-13)14-7-8-24(10-17(14)31-19)20(27)12-3-4-12;1-2/h1-2,9,12-13H,3-8,10-11H2;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 501.70 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145041609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).