[(E)-[7-ethyl-10-(2-methylbenzoyl)-4-oxo-2-phenyl-9,10-dihydrothiopyrano[3,2-c]carbazol-3-ylidene]amino] acetate

C33H28N2O4S — CID 88886098

IUPAC[(E)-[7-ethyl-10-(2-methylbenzoyl)-4-oxo-2-phenyl-9,10-dihydrothiopyrano[3,2-c]carbazol-3-ylidene]amino] acetate
SMILESCCn1c2c(c3c4c(ccc31)C(=O)/C(=N\OC(C)=O)C(c1ccccc1)S4)=CC(C(=O)c1ccccc1C)CC=2
InChIInChI=1S/C33H28N2O4S/c1-4-35-26-16-14-22(30(37)23-13-9-8-10-19(23)2)18-25(26)28-27(35)17-15-24-31(38)29(34-39-20(3)36)32(40-33(24)28)21-11-6-5-7-12-21/h5-13,15-18,22,32H,4,14H2,1-3H3/b34-29+
InChIKeyYJLTUMFVOFJTLP-RIHQVDFKSA-N
MW548.66 g/mol
LogP5.38
Rot. Bonds5

About [(E)-[7-ethyl-10-(2-methylbenzoyl)-4-oxo-2-phenyl-9,10-dihydrothiopyrano[3,2-c]carbazol-3-ylidene]amino] acetate

[(E)-[7-ethyl-10-(2-methylbenzoyl)-4-oxo-2-phenyl-9,10-dihydrothiopyrano[3,2-c]carbazol-3-ylidene]amino] acetate (PubChem CID 88886098) has the molecular formula C33H28N2O4S and a molecular weight of 548.66 g/mol. Its IUPAC name is [(E)-[7-ethyl-10-(2-methylbenzoyl)-4-oxo-2-phenyl-9,10-dihydrothiopyrano[3,2-c]carbazol-3-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[7-ethyl-10-(2-methylbenzoyl)-4-oxo-2-phenyl-9,10-dihydrothiopyrano[3,2-c]carbazol-3-ylidene]amino] acetate
PubChem CID88886098
Molecular FormulaC33H28N2O4S
Molecular Weight548.66 g/mol
Exact Mass548.18
IUPAC Name[(E)-[7-ethyl-10-(2-methylbenzoyl)-4-oxo-2-phenyl-9,10-dihydrothiopyrano[3,2-c]carbazol-3-ylidene]amino] acetate
SMILESCCn1c2c(c3c4c(ccc31)C(=O)/C(=N\OC(C)=O)C(c1ccccc1)S4)=CC(C(=O)c1ccccc1C)CC=2
InChIInChI=1S/C33H28N2O4S/c1-4-35-26-16-14-22(30(37)23-13-9-8-10-19(23)2)18-25(26)28-27(35)17-15-24-31(38)29(34-39-20(3)36)32(40-33(24)28)21-11-6-5-7-12-21/h5-13,15-18,22,32H,4,14H2,1-3H3/b34-29+
InChIKeyYJLTUMFVOFJTLP-RIHQVDFKSA-N
XLogP5.38
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[7-ethyl-10-(2-methylbenzoyl)-4-oxo-2-phenyl-9,10-dihydrothiopyrano[3,2-c]carbazol-3-ylidene]amino] acetate?
The IUPAC name of [(E)-[7-ethyl-10-(2-methylbenzoyl)-4-oxo-2-phenyl-9,10-dihydrothiopyrano[3,2-c]carbazol-3-ylidene]amino] acetate (CID 88886098) is [(E)-[7-ethyl-10-(2-methylbenzoyl)-4-oxo-2-phenyl-9,10-dihydrothiopyrano[3,2-c]carbazol-3-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[7-ethyl-10-(2-methylbenzoyl)-4-oxo-2-phenyl-9,10-dihydrothiopyrano[3,2-c]carbazol-3-ylidene]amino] acetate?
The canonical SMILES for [(E)-[7-ethyl-10-(2-methylbenzoyl)-4-oxo-2-phenyl-9,10-dihydrothiopyrano[3,2-c]carbazol-3-ylidene]amino] acetate is CCn1c2c(c3c4c(ccc31)C(=O)/C(=N\OC(C)=O)C(c1ccccc1)S4)=CC(C(=O)c1ccccc1C)CC=2.
What is the InChIKey of [(E)-[7-ethyl-10-(2-methylbenzoyl)-4-oxo-2-phenyl-9,10-dihydrothiopyrano[3,2-c]carbazol-3-ylidene]amino] acetate?
The InChIKey is YJLTUMFVOFJTLP-RIHQVDFKSA-N. The full InChI is InChI=1S/C33H28N2O4S/c1-4-35-26-16-14-22(30(37)23-13-9-8-10-19(23)2)18-25(26)28-27(35)17-15-24-31(38)29(34-39-20(3)36)32(40-33(24)28)21-11-6-5-7-12-21/h5-13,15-18,22,32H,4,14H2,1-3H3/b34-29+.
What are the key properties of [(E)-[7-ethyl-10-(2-methylbenzoyl)-4-oxo-2-phenyl-9,10-dihydrothiopyrano[3,2-c]carbazol-3-ylidene]amino] acetate?
[(E)-[7-ethyl-10-(2-methylbenzoyl)-4-oxo-2-phenyl-9,10-dihydrothiopyrano[3,2-c]carbazol-3-ylidene]amino] acetate has a molecular weight of 548.66 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[7-ethyl-10-(2-methylbenzoyl)-4-oxo-2-phenyl-9,10-dihydrothiopyrano[3,2-c]carbazol-3-ylidene]amino] acetate is sourced from PubChem (CID 88886098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).