17-cyclohexyl-18-(furan-3-yl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione

C26H32N4O5S — CID 59549056

IUPAC17-cyclohexyl-18-(furan-3-yl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione
SMILESCN1CCCCNC(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C26H32N4O5S/c1-29-13-6-5-12-27-23(31)16-30-22-15-19(26(32)28-36(29,33)34)9-10-21(22)24(18-7-3-2-4-8-18)25(30)20-11-14-35-17-20/h9-11,14-15,17-18H,2-8,12-13,16H2,1H3,(H,27,31)(H,28,32)
InChIKeySIXNBDNMWSUGMD-UHFFFAOYSA-N
MW512.63 g/mol
LogP3.77
Rot. Bonds2

About 17-cyclohexyl-18-(furan-3-yl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione

17-cyclohexyl-18-(furan-3-yl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione (PubChem CID 59549056) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is 17-cyclohexyl-18-(furan-3-yl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione.

Molecular Properties

Compound Name17-cyclohexyl-18-(furan-3-yl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione
PubChem CID59549056
Molecular FormulaC26H32N4O5S
Molecular Weight512.63 g/mol
Exact Mass512.21
IUPAC Name17-cyclohexyl-18-(furan-3-yl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione
SMILESCN1CCCCNC(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C26H32N4O5S/c1-29-13-6-5-12-27-23(31)16-30-22-15-19(26(32)28-36(29,33)34)9-10-21(22)24(18-7-3-2-4-8-18)25(30)20-11-14-35-17-20/h9-11,14-15,17-18H,2-8,12-13,16H2,1H3,(H,27,31)(H,28,32)
InChIKeySIXNBDNMWSUGMD-UHFFFAOYSA-N
XLogP3.77
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 17-cyclohexyl-18-(furan-3-yl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-cyclohexyl-18-(furan-3-yl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione?
The IUPAC name of 17-cyclohexyl-18-(furan-3-yl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione (CID 59549056) is 17-cyclohexyl-18-(furan-3-yl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione.
What is the SMILES notation for 17-cyclohexyl-18-(furan-3-yl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione?
The canonical SMILES for 17-cyclohexyl-18-(furan-3-yl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione is CN1CCCCNC(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NS1(=O)=O.
What is the InChIKey of 17-cyclohexyl-18-(furan-3-yl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione?
The InChIKey is SIXNBDNMWSUGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-29-13-6-5-12-27-23(31)16-30-22-15-19(26(32)28-36(29,33)34)9-10-21(22)24(18-7-3-2-4-8-18)25(30)20-11-14-35-17-20/h9-11,14-15,17-18H,2-8,12-13,16H2,1H3,(H,27,31)(H,28,32).
What are the key properties of 17-cyclohexyl-18-(furan-3-yl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione?
17-cyclohexyl-18-(furan-3-yl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione has a molecular weight of 512.63 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-cyclohexyl-18-(furan-3-yl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione is sourced from PubChem (CID 59549056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).