[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate

C35H32N2O4S — CID 76562821

About [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate

[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate (PubChem CID 76562821) has the molecular formula C35H32N2O4S and a molecular weight of 576.72 g/mol. Its IUPAC name is [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
• PubChem CID: 76562821
• Molecular Formula: C35H32N2O4S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.21
• IUPAC Name: [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
• SMILES: CCn1c2ccc(C(=O)C(CCSc3ccc(C)cc3)=NOC(C)=O)cc2c2cc(C(=O)c3ccccc3C)ccc21
• InChI: InChI=1S/C35H32N2O4S/c1-5-37-32-16-12-25(34(39)28-9-7-6-8-23(28)3)20-29(32)30-21-26(13-17-33(30)37)35(40)31(36-41-24(4)38)18-19-42-27-14-10-22(2)11-15-27/h6-17,20-21H,5,18-19H2,1-4H3
• InChIKey: AIPJMQHNDOFURU-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 77.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?

The IUPAC name of [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate (CID 76562821) is [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate.

What is the SMILES notation for [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?

The canonical SMILES for [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate is CCn1c2ccc(C(=O)C(CCSc3ccc(C)cc3)=NOC(C)=O)cc2c2cc(C(=O)c3ccccc3C)ccc21.

What is the InChIKey of [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?

The InChIKey is AIPJMQHNDOFURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O4S/c1-5-37-32-16-12-25(34(39)28-9-7-6-8-23(28)3)20-29(32)30-21-26(13-17-33(30)37)35(40)31(36-41-24(4)38)18-19-42-27-14-10-22(2)11-15-27/h6-17,20-21H,5,18-19H2,1-4H3.

What are the key properties of [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?

[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate has a molecular weight of 576.72 g/mol, XLogP of 7.95, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate is sourced from PubChem (CID 76562821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).