(4E,5Z,7Z)-4-(3-methylbutan-2-ylidene)-13-phenyl-14-thia-12-azatricyclo[8.7.0.011,15]heptadeca-1(10),2,5,7,11(15),12,16-heptaene

C26H25NS — CID 174009964

IUPAC(4E,5Z,7Z)-4-(3-methylbutan-2-ylidene)-13-phenyl-14-thia-12-azatricyclo[8.7.0.011,15]heptadeca-1(10),2,5,7,11(15),12,16-heptaene
SMILESC/C(=C1C=Cc2ccc3sc(-c4ccccc4)nc3c2C/C=C/C=C\1)C(C)C
InChIInChI=1S/C26H25NS/c1-18(2)19(3)20-10-6-5-9-13-23-21(15-14-20)16-17-24-25(23)27-26(28-24)22-11-7-4-8-12-22/h4-12,14-18H,13H2,1-3H3/b9-5-,10-6-,15-14?,20-19+
InChIKeyKJBSHQLTCTUNIS-INSJZATDSA-N
MW383.56 g/mol
LogP7.62
Rot. Bonds2

About (4E,5Z,7Z)-4-(3-methylbutan-2-ylidene)-13-phenyl-14-thia-12-azatricyclo[8.7.0.011,15]heptadeca-1(10),2,5,7,11(15),12,16-heptaene

(4E,5Z,7Z)-4-(3-methylbutan-2-ylidene)-13-phenyl-14-thia-12-azatricyclo[8.7.0.011,15]heptadeca-1(10),2,5,7,11(15),12,16-heptaene (PubChem CID 174009964) has the molecular formula C26H25NS and a molecular weight of 383.56 g/mol. Its IUPAC name is (4E,5Z,7Z)-4-(3-methylbutan-2-ylidene)-13-phenyl-14-thia-12-azatricyclo[8.7.0.011,15]heptadeca-1(10),2,5,7,11(15),12,16-heptaene.

Molecular Properties

Compound Name(4E,5Z,7Z)-4-(3-methylbutan-2-ylidene)-13-phenyl-14-thia-12-azatricyclo[8.7.0.011,15]heptadeca-1(10),2,5,7,11(15),12,16-heptaene
PubChem CID174009964
Molecular FormulaC26H25NS
Molecular Weight383.56 g/mol
Exact Mass383.17
IUPAC Name(4E,5Z,7Z)-4-(3-methylbutan-2-ylidene)-13-phenyl-14-thia-12-azatricyclo[8.7.0.011,15]heptadeca-1(10),2,5,7,11(15),12,16-heptaene
SMILESC/C(=C1C=Cc2ccc3sc(-c4ccccc4)nc3c2C/C=C/C=C\1)C(C)C
InChIInChI=1S/C26H25NS/c1-18(2)19(3)20-10-6-5-9-13-23-21(15-14-20)16-17-24-25(23)27-26(28-24)22-11-7-4-8-12-22/h4-12,14-18H,13H2,1-3H3/b9-5-,10-6-,15-14?,20-19+
InChIKeyKJBSHQLTCTUNIS-INSJZATDSA-N
XLogP7.62
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4E,5Z,7Z)-4-(3-methylbutan-2-ylidene)-13-phenyl-14-thia-12-azatricyclo[8.7.0.011,15]heptadeca-1(10),2,5,7,11(15),12,16-heptaene?
The IUPAC name of (4E,5Z,7Z)-4-(3-methylbutan-2-ylidene)-13-phenyl-14-thia-12-azatricyclo[8.7.0.011,15]heptadeca-1(10),2,5,7,11(15),12,16-heptaene (CID 174009964) is (4E,5Z,7Z)-4-(3-methylbutan-2-ylidene)-13-phenyl-14-thia-12-azatricyclo[8.7.0.011,15]heptadeca-1(10),2,5,7,11(15),12,16-heptaene.
What is the SMILES notation for (4E,5Z,7Z)-4-(3-methylbutan-2-ylidene)-13-phenyl-14-thia-12-azatricyclo[8.7.0.011,15]heptadeca-1(10),2,5,7,11(15),12,16-heptaene?
The canonical SMILES for (4E,5Z,7Z)-4-(3-methylbutan-2-ylidene)-13-phenyl-14-thia-12-azatricyclo[8.7.0.011,15]heptadeca-1(10),2,5,7,11(15),12,16-heptaene is C/C(=C1C=Cc2ccc3sc(-c4ccccc4)nc3c2C/C=C/C=C\1)C(C)C.
What is the InChIKey of (4E,5Z,7Z)-4-(3-methylbutan-2-ylidene)-13-phenyl-14-thia-12-azatricyclo[8.7.0.011,15]heptadeca-1(10),2,5,7,11(15),12,16-heptaene?
The InChIKey is KJBSHQLTCTUNIS-INSJZATDSA-N. The full InChI is InChI=1S/C26H25NS/c1-18(2)19(3)20-10-6-5-9-13-23-21(15-14-20)16-17-24-25(23)27-26(28-24)22-11-7-4-8-12-22/h4-12,14-18H,13H2,1-3H3/b9-5-,10-6-,15-14?,20-19+.
What are the key properties of (4E,5Z,7Z)-4-(3-methylbutan-2-ylidene)-13-phenyl-14-thia-12-azatricyclo[8.7.0.011,15]heptadeca-1(10),2,5,7,11(15),12,16-heptaene?
(4E,5Z,7Z)-4-(3-methylbutan-2-ylidene)-13-phenyl-14-thia-12-azatricyclo[8.7.0.011,15]heptadeca-1(10),2,5,7,11(15),12,16-heptaene has a molecular weight of 383.56 g/mol, XLogP of 7.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5Z,7Z)-4-(3-methylbutan-2-ylidene)-13-phenyl-14-thia-12-azatricyclo[8.7.0.011,15]heptadeca-1(10),2,5,7,11(15),12,16-heptaene is sourced from PubChem (CID 174009964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).