10-butan-2-yl-21-methoxy-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-6,9,12,15-tetrone

C24H33N5O5S — CID 166887565

IUPAC10-butan-2-yl-21-methoxy-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-6,9,12,15-tetrone
SMILESCCC(C)C1NC(=O)CNC(=O)CCc2c([nH]c3ccc(OC)cc23)SCCNC(=O)CNC1=O
InChIInChI=1S/C24H33N5O5S/c1-4-14(2)22-23(33)27-12-20(31)25-9-10-35-24-16(6-8-19(30)26-13-21(32)29-22)17-11-15(34-3)5-7-18(17)28-24/h5,7,11,14,22,28H,4,6,8-10,12-13H2,1-3H3,(H,25,31)(H,26,30)(H,27,33)(H,29,32)
InChIKeyFMGHTKQHOZTPRU-UHFFFAOYSA-N
MW503.63 g/mol
LogP1.09
Rot. Bonds3

About 10-butan-2-yl-21-methoxy-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-6,9,12,15-tetrone

10-butan-2-yl-21-methoxy-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-6,9,12,15-tetrone (PubChem CID 166887565) has the molecular formula C24H33N5O5S and a molecular weight of 503.63 g/mol. Its IUPAC name is 10-butan-2-yl-21-methoxy-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-6,9,12,15-tetrone.

Molecular Properties

Compound Name10-butan-2-yl-21-methoxy-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-6,9,12,15-tetrone
PubChem CID166887565
Molecular FormulaC24H33N5O5S
Molecular Weight503.63 g/mol
Exact Mass503.22
IUPAC Name10-butan-2-yl-21-methoxy-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-6,9,12,15-tetrone
SMILESCCC(C)C1NC(=O)CNC(=O)CCc2c([nH]c3ccc(OC)cc23)SCCNC(=O)CNC1=O
InChIInChI=1S/C24H33N5O5S/c1-4-14(2)22-23(33)27-12-20(31)25-9-10-35-24-16(6-8-19(30)26-13-21(32)29-22)17-11-15(34-3)5-7-18(17)28-24/h5,7,11,14,22,28H,4,6,8-10,12-13H2,1-3H3,(H,25,31)(H,26,30)(H,27,33)(H,29,32)
InChIKeyFMGHTKQHOZTPRU-UHFFFAOYSA-N
XLogP1.09
TPSA141.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 10-butan-2-yl-21-methoxy-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-6,9,12,15-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-butan-2-yl-21-methoxy-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-6,9,12,15-tetrone?
The IUPAC name of 10-butan-2-yl-21-methoxy-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-6,9,12,15-tetrone (CID 166887565) is 10-butan-2-yl-21-methoxy-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-6,9,12,15-tetrone.
What is the SMILES notation for 10-butan-2-yl-21-methoxy-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-6,9,12,15-tetrone?
The canonical SMILES for 10-butan-2-yl-21-methoxy-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-6,9,12,15-tetrone is CCC(C)C1NC(=O)CNC(=O)CCc2c([nH]c3ccc(OC)cc23)SCCNC(=O)CNC1=O.
What is the InChIKey of 10-butan-2-yl-21-methoxy-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-6,9,12,15-tetrone?
The InChIKey is FMGHTKQHOZTPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O5S/c1-4-14(2)22-23(33)27-12-20(31)25-9-10-35-24-16(6-8-19(30)26-13-21(32)29-22)17-11-15(34-3)5-7-18(17)28-24/h5,7,11,14,22,28H,4,6,8-10,12-13H2,1-3H3,(H,25,31)(H,26,30)(H,27,33)(H,29,32).
What are the key properties of 10-butan-2-yl-21-methoxy-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-6,9,12,15-tetrone?
10-butan-2-yl-21-methoxy-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-6,9,12,15-tetrone has a molecular weight of 503.63 g/mol, XLogP of 1.09, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butan-2-yl-21-methoxy-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-6,9,12,15-tetrone is sourced from PubChem (CID 166887565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).