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

C19H22N4OS — CID 143160095

IUPAC13-(methylamino)-5-[(3E,5Z)-nona-3,5-dien-4-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCC/C=C(\C=C/CCC)n1cnc2c(sc3nccc(NC)c32)c1=O
InChIInChI=1S/C19H22N4OS/c1-4-6-7-9-13(8-5-2)23-12-22-16-15-14(20-3)10-11-21-18(15)25-17(16)19(23)24/h7-12H,4-6H2,1-3H3,(H,20,21)/b9-7-,13-8+
InChIKeyXFMWIUMGNUGDBD-OKFFXAGVSA-N
MW354.48 g/mol
LogP4.66
Rot. Bonds6

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

13-(methylamino)-5-[(3E,5Z)-nona-3,5-dien-4-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 143160095) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 13-(methylamino)-5-[(3E,5Z)-nona-3,5-dien-4-yl]-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 Name13-(methylamino)-5-[(3E,5Z)-nona-3,5-dien-4-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID143160095
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name13-(methylamino)-5-[(3E,5Z)-nona-3,5-dien-4-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCC/C=C(\C=C/CCC)n1cnc2c(sc3nccc(NC)c32)c1=O
InChIInChI=1S/C19H22N4OS/c1-4-6-7-9-13(8-5-2)23-12-22-16-15-14(20-3)10-11-21-18(15)25-17(16)19(23)24/h7-12H,4-6H2,1-3H3,(H,20,21)/b9-7-,13-8+
InChIKeyXFMWIUMGNUGDBD-OKFFXAGVSA-N
XLogP4.66
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.66
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 13-(methylamino)-5-[(3E,5Z)-nona-3,5-dien-4-yl]-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 13-(methylamino)-5-[(3E,5Z)-nona-3,5-dien-4-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 143160095) is 13-(methylamino)-5-[(3E,5Z)-nona-3,5-dien-4-yl]-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 13-(methylamino)-5-[(3E,5Z)-nona-3,5-dien-4-yl]-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 13-(methylamino)-5-[(3E,5Z)-nona-3,5-dien-4-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is CC/C=C(\C=C/CCC)n1cnc2c(sc3nccc(NC)c32)c1=O.
What is the InChIKey of 13-(methylamino)-5-[(3E,5Z)-nona-3,5-dien-4-yl]-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 XFMWIUMGNUGDBD-OKFFXAGVSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-4-6-7-9-13(8-5-2)23-12-22-16-15-14(20-3)10-11-21-18(15)25-17(16)19(23)24/h7-12H,4-6H2,1-3H3,(H,20,21)/b9-7-,13-8+.
What are the key properties of 13-(methylamino)-5-[(3E,5Z)-nona-3,5-dien-4-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-(methylamino)-5-[(3E,5Z)-nona-3,5-dien-4-yl]-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 354.48 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(methylamino)-5-[(3E,5Z)-nona-3,5-dien-4-yl]-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 143160095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).