(7E)-18-cyclohexyl-19-(furan-3-yl)-10-methyl-11,11-dioxo-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione

C27H32N4O5S — CID 68502544

IUPAC(7E)-18-cyclohexyl-19-(furan-3-yl)-10-methyl-11,11-dioxo-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione
SMILESCN1C/C=C/CCNC(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C27H32N4O5S/c1-30-14-7-3-6-13-28-24(32)17-31-23-16-20(27(33)29-37(30,34)35)10-11-22(23)25(19-8-4-2-5-9-19)26(31)21-12-15-36-18-21/h3,7,10-12,15-16,18-19H,2,4-6,8-9,13-14,17H2,1H3,(H,28,32)(H,29,33)/b7-3+
InChIKeyMLAQXRRWSYYBIG-XVNBXDOJSA-N
MW524.64 g/mol
LogP3.93
Rot. Bonds2

About (7E)-18-cyclohexyl-19-(furan-3-yl)-10-methyl-11,11-dioxo-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione

(7E)-18-cyclohexyl-19-(furan-3-yl)-10-methyl-11,11-dioxo-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione (PubChem CID 68502544) has the molecular formula C27H32N4O5S and a molecular weight of 524.64 g/mol. Its IUPAC name is (7E)-18-cyclohexyl-19-(furan-3-yl)-10-methyl-11,11-dioxo-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione.

Molecular Properties

Compound Name(7E)-18-cyclohexyl-19-(furan-3-yl)-10-methyl-11,11-dioxo-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione
PubChem CID68502544
Molecular FormulaC27H32N4O5S
Molecular Weight524.64 g/mol
Exact Mass524.21
IUPAC Name(7E)-18-cyclohexyl-19-(furan-3-yl)-10-methyl-11,11-dioxo-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione
SMILESCN1C/C=C/CCNC(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C27H32N4O5S/c1-30-14-7-3-6-13-28-24(32)17-31-23-16-20(27(33)29-37(30,34)35)10-11-22(23)25(19-8-4-2-5-9-19)26(31)21-12-15-36-18-21/h3,7,10-12,15-16,18-19H,2,4-6,8-9,13-14,17H2,1H3,(H,28,32)(H,29,33)/b7-3+
InChIKeyMLAQXRRWSYYBIG-XVNBXDOJSA-N
XLogP3.93
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7E)-18-cyclohexyl-19-(furan-3-yl)-10-methyl-11,11-dioxo-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7E)-18-cyclohexyl-19-(furan-3-yl)-10-methyl-11,11-dioxo-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione?
The IUPAC name of (7E)-18-cyclohexyl-19-(furan-3-yl)-10-methyl-11,11-dioxo-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione (CID 68502544) is (7E)-18-cyclohexyl-19-(furan-3-yl)-10-methyl-11,11-dioxo-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione.
What is the SMILES notation for (7E)-18-cyclohexyl-19-(furan-3-yl)-10-methyl-11,11-dioxo-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione?
The canonical SMILES for (7E)-18-cyclohexyl-19-(furan-3-yl)-10-methyl-11,11-dioxo-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione is CN1C/C=C/CCNC(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NS1(=O)=O.
What is the InChIKey of (7E)-18-cyclohexyl-19-(furan-3-yl)-10-methyl-11,11-dioxo-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione?
The InChIKey is MLAQXRRWSYYBIG-XVNBXDOJSA-N. The full InChI is InChI=1S/C27H32N4O5S/c1-30-14-7-3-6-13-28-24(32)17-31-23-16-20(27(33)29-37(30,34)35)10-11-22(23)25(19-8-4-2-5-9-19)26(31)21-12-15-36-18-21/h3,7,10-12,15-16,18-19H,2,4-6,8-9,13-14,17H2,1H3,(H,28,32)(H,29,33)/b7-3+.
What are the key properties of (7E)-18-cyclohexyl-19-(furan-3-yl)-10-methyl-11,11-dioxo-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione?
(7E)-18-cyclohexyl-19-(furan-3-yl)-10-methyl-11,11-dioxo-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione has a molecular weight of 524.64 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-18-cyclohexyl-19-(furan-3-yl)-10-methyl-11,11-dioxo-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione is sourced from PubChem (CID 68502544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).