ethane;S-[(E)-4-(5-methyl-6,9,13-trioxo-10-oxa-17-thia-3,7,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2,16(19)-trien-11-yl)but-3-enyl] ethanethioate;propane

C25H39N5O5S2 — CID 143851604

IUPACethane;S-[(E)-4-(5-methyl-6,9,13-trioxo-10-oxa-17-thia-3,7,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2,16(19)-trien-11-yl)but-3-enyl] ethanethioate;propane
SMILESCC.CC(=O)SCC/C=C/C1CC(=O)NCc2nc(cs2)C2=NCC(C)(N2)C(=O)NCC(=O)O1.CCC
InChIInChI=1S/C20H25N5O5S2.C3H8.C2H6/c1-12(26)31-6-4-3-5-13-7-15(27)21-8-16-24-14(10-32-16)18-23-11-20(2,25-18)19(29)22-9-17(28)30-13;1-3-2;1-2/h3,5,10,13H,4,6-9,11H2,1-2H3,(H,21,27)(H,22,29)(H,23,25);3H2,1-2H3;1-2H3/b5-3+;;
InChIKeyNAFATGDZWNPLNL-RQCPZROWSA-N
MW553.75 g/mol
LogP2.97
Rot. Bonds4

About ethane;S-[(E)-4-(5-methyl-6,9,13-trioxo-10-oxa-17-thia-3,7,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2,16(19)-trien-11-yl)but-3-enyl] ethanethioate;propane

ethane;S-[(E)-4-(5-methyl-6,9,13-trioxo-10-oxa-17-thia-3,7,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2,16(19)-trien-11-yl)but-3-enyl] ethanethioate;propane (PubChem CID 143851604) has the molecular formula C25H39N5O5S2 and a molecular weight of 553.75 g/mol. Its IUPAC name is ethane;S-[(E)-4-(5-methyl-6,9,13-trioxo-10-oxa-17-thia-3,7,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2,16(19)-trien-11-yl)but-3-enyl] ethanethioate;propane.

Molecular Properties

Compound Nameethane;S-[(E)-4-(5-methyl-6,9,13-trioxo-10-oxa-17-thia-3,7,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2,16(19)-trien-11-yl)but-3-enyl] ethanethioate;propane
PubChem CID143851604
Molecular FormulaC25H39N5O5S2
Molecular Weight553.75 g/mol
Exact Mass553.24
IUPAC Nameethane;S-[(E)-4-(5-methyl-6,9,13-trioxo-10-oxa-17-thia-3,7,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2,16(19)-trien-11-yl)but-3-enyl] ethanethioate;propane
SMILESCC.CC(=O)SCC/C=C/C1CC(=O)NCc2nc(cs2)C2=NCC(C)(N2)C(=O)NCC(=O)O1.CCC
InChIInChI=1S/C20H25N5O5S2.C3H8.C2H6/c1-12(26)31-6-4-3-5-13-7-15(27)21-8-16-24-14(10-32-16)18-23-11-20(2,25-18)19(29)22-9-17(28)30-13;1-3-2;1-2/h3,5,10,13H,4,6-9,11H2,1-2H3,(H,21,27)(H,22,29)(H,23,25);3H2,1-2H3;1-2H3/b5-3+;;
InChIKeyNAFATGDZWNPLNL-RQCPZROWSA-N
XLogP2.97
TPSA138.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.75
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethane;S-[(E)-4-(5-methyl-6,9,13-trioxo-10-oxa-17-thia-3,7,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2,16(19)-trien-11-yl)but-3-enyl] ethanethioate;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;S-[(E)-4-(5-methyl-6,9,13-trioxo-10-oxa-17-thia-3,7,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2,16(19)-trien-11-yl)but-3-enyl] ethanethioate;propane?
The IUPAC name of ethane;S-[(E)-4-(5-methyl-6,9,13-trioxo-10-oxa-17-thia-3,7,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2,16(19)-trien-11-yl)but-3-enyl] ethanethioate;propane (CID 143851604) is ethane;S-[(E)-4-(5-methyl-6,9,13-trioxo-10-oxa-17-thia-3,7,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2,16(19)-trien-11-yl)but-3-enyl] ethanethioate;propane.
What is the SMILES notation for ethane;S-[(E)-4-(5-methyl-6,9,13-trioxo-10-oxa-17-thia-3,7,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2,16(19)-trien-11-yl)but-3-enyl] ethanethioate;propane?
The canonical SMILES for ethane;S-[(E)-4-(5-methyl-6,9,13-trioxo-10-oxa-17-thia-3,7,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2,16(19)-trien-11-yl)but-3-enyl] ethanethioate;propane is CC.CC(=O)SCC/C=C/C1CC(=O)NCc2nc(cs2)C2=NCC(C)(N2)C(=O)NCC(=O)O1.CCC.
What is the InChIKey of ethane;S-[(E)-4-(5-methyl-6,9,13-trioxo-10-oxa-17-thia-3,7,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2,16(19)-trien-11-yl)but-3-enyl] ethanethioate;propane?
The InChIKey is NAFATGDZWNPLNL-RQCPZROWSA-N. The full InChI is InChI=1S/C20H25N5O5S2.C3H8.C2H6/c1-12(26)31-6-4-3-5-13-7-15(27)21-8-16-24-14(10-32-16)18-23-11-20(2,25-18)19(29)22-9-17(28)30-13;1-3-2;1-2/h3,5,10,13H,4,6-9,11H2,1-2H3,(H,21,27)(H,22,29)(H,23,25);3H2,1-2H3;1-2H3/b5-3+;;.
What are the key properties of ethane;S-[(E)-4-(5-methyl-6,9,13-trioxo-10-oxa-17-thia-3,7,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2,16(19)-trien-11-yl)but-3-enyl] ethanethioate;propane?
ethane;S-[(E)-4-(5-methyl-6,9,13-trioxo-10-oxa-17-thia-3,7,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2,16(19)-trien-11-yl)but-3-enyl] ethanethioate;propane has a molecular weight of 553.75 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;S-[(E)-4-(5-methyl-6,9,13-trioxo-10-oxa-17-thia-3,7,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2,16(19)-trien-11-yl)but-3-enyl] ethanethioate;propane is sourced from PubChem (CID 143851604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).