(2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-(2-oxo-2-thiomorpholin-4-ylethyl)triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione

C27H29N5O7S — CID 155537920

IUPAC(2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-(2-oxo-2-thiomorpholin-4-ylethyl)triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3cn(CC(=O)N4CCSCC4)nn3)C(=O)C12C
InChIInChI=1S/C27H29N5O7S/c1-13-23(36)21(15(3)33)25-22(24(13)37)27(4)18(39-25)9-17(34)20(26(27)38)14(2)28-10-16-11-32(30-29-16)12-19(35)31-5-7-40-8-6-31/h9,11,28,36-37H,5-8,10,12H2,1-4H3/b20-14+
InChIKeyHHAZQNQRSYCJNR-XSFVSMFZSA-N
MW567.62 g/mol
LogP1.53
Rot. Bonds6

About (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-(2-oxo-2-thiomorpholin-4-ylethyl)triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione

(2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-(2-oxo-2-thiomorpholin-4-ylethyl)triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione (PubChem CID 155537920) has the molecular formula C27H29N5O7S and a molecular weight of 567.62 g/mol. Its IUPAC name is (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-(2-oxo-2-thiomorpholin-4-ylethyl)triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione.

Molecular Properties

Compound Name(2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-(2-oxo-2-thiomorpholin-4-ylethyl)triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione
PubChem CID155537920
Molecular FormulaC27H29N5O7S
Molecular Weight567.62 g/mol
Exact Mass567.18
IUPAC Name(2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-(2-oxo-2-thiomorpholin-4-ylethyl)triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3cn(CC(=O)N4CCSCC4)nn3)C(=O)C12C
InChIInChI=1S/C27H29N5O7S/c1-13-23(36)21(15(3)33)25-22(24(13)37)27(4)18(39-25)9-17(34)20(26(27)38)14(2)28-10-16-11-32(30-29-16)12-19(35)31-5-7-40-8-6-31/h9,11,28,36-37H,5-8,10,12H2,1-4H3/b20-14+
InChIKeyHHAZQNQRSYCJNR-XSFVSMFZSA-N
XLogP1.53
TPSA163.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.62
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-(2-oxo-2-thiomorpholin-4-ylethyl)triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione?
The IUPAC name of (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-(2-oxo-2-thiomorpholin-4-ylethyl)triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione (CID 155537920) is (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-(2-oxo-2-thiomorpholin-4-ylethyl)triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione.
What is the SMILES notation for (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-(2-oxo-2-thiomorpholin-4-ylethyl)triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione?
The canonical SMILES for (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-(2-oxo-2-thiomorpholin-4-ylethyl)triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3cn(CC(=O)N4CCSCC4)nn3)C(=O)C12C.
What is the InChIKey of (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-(2-oxo-2-thiomorpholin-4-ylethyl)triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione?
The InChIKey is HHAZQNQRSYCJNR-XSFVSMFZSA-N. The full InChI is InChI=1S/C27H29N5O7S/c1-13-23(36)21(15(3)33)25-22(24(13)37)27(4)18(39-25)9-17(34)20(26(27)38)14(2)28-10-16-11-32(30-29-16)12-19(35)31-5-7-40-8-6-31/h9,11,28,36-37H,5-8,10,12H2,1-4H3/b20-14+.
What are the key properties of (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-(2-oxo-2-thiomorpholin-4-ylethyl)triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione?
(2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-(2-oxo-2-thiomorpholin-4-ylethyl)triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione has a molecular weight of 567.62 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-(2-oxo-2-thiomorpholin-4-ylethyl)triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione is sourced from PubChem (CID 155537920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).