5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-13-(propylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C20H22N4OS — CID 143487424

IUPAC5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-13-(propylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC=C/C(C)=C\C=C(/C)n1cnc2c(sc3nccc(NCCC)c32)c1=O
InChIInChI=1S/C20H22N4OS/c1-5-10-21-15-9-11-22-19-16(15)17-18(26-19)20(25)24(12-23-17)14(4)8-7-13(3)6-2/h6-9,11-12H,2,5,10H2,1,3-4H3,(H,21,22)/b13-7-,14-8+
InChIKeyPPJOEZYPKVILIT-MFUUIURDSA-N
MW366.49 g/mol
LogP4.82
Rot. Bonds6

About 5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-13-(propylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-13-(propylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 143487424) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-13-(propylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-13-(propylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID143487424
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-13-(propylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC=C/C(C)=C\C=C(/C)n1cnc2c(sc3nccc(NCCC)c32)c1=O
InChIInChI=1S/C20H22N4OS/c1-5-10-21-15-9-11-22-19-16(15)17-18(26-19)20(25)24(12-23-17)14(4)8-7-13(3)6-2/h6-9,11-12H,2,5,10H2,1,3-4H3,(H,21,22)/b13-7-,14-8+
InChIKeyPPJOEZYPKVILIT-MFUUIURDSA-N
XLogP4.82
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-13-(propylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-13-(propylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 143487424) is 5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-13-(propylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-13-(propylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-13-(propylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is C=C/C(C)=C\C=C(/C)n1cnc2c(sc3nccc(NCCC)c32)c1=O.
What is the InChIKey of 5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-13-(propylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is PPJOEZYPKVILIT-MFUUIURDSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-5-10-21-15-9-11-22-19-16(15)17-18(26-19)20(25)24(12-23-17)14(4)8-7-13(3)6-2/h6-9,11-12H,2,5,10H2,1,3-4H3,(H,21,22)/b13-7-,14-8+.
What are the key properties of 5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-13-(propylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-13-(propylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 366.49 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-13-(propylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 143487424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).