1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]thiophen-1-ium-2-carbaldehyde

C27H22NO2S+ — CID 172752003

IUPAC1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]thiophen-1-ium-2-carbaldehyde
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(-[s+]3cccc3C=O)ccc21
InChIInChI=1S/C27H22NO2S/c1-3-28-25-12-10-19(27(30)22-9-5-4-7-18(22)2)15-23(25)24-16-20(11-13-26(24)28)31-14-6-8-21(31)17-29/h4-17H,3H2,1-2H3/q+1
InChIKeyKMQGLHMXZJZBSH-UHFFFAOYSA-N
MW424.55 g/mol
LogP6.90
Rot. Bonds5

About 1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]thiophen-1-ium-2-carbaldehyde

1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]thiophen-1-ium-2-carbaldehyde (PubChem CID 172752003) has the molecular formula C27H22NO2S+ and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]thiophen-1-ium-2-carbaldehyde.

Molecular Properties

Compound Name1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]thiophen-1-ium-2-carbaldehyde
PubChem CID172752003
Molecular FormulaC27H22NO2S+
Molecular Weight424.55 g/mol
Exact Mass424.14
IUPAC Name1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]thiophen-1-ium-2-carbaldehyde
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(-[s+]3cccc3C=O)ccc21
InChIInChI=1S/C27H22NO2S/c1-3-28-25-12-10-19(27(30)22-9-5-4-7-18(22)2)15-23(25)24-16-20(11-13-26(24)28)31-14-6-8-21(31)17-29/h4-17H,3H2,1-2H3/q+1
InChIKeyKMQGLHMXZJZBSH-UHFFFAOYSA-N
XLogP6.90
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]thiophen-1-ium-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-deuterio-9-ethylcarbazol-3-yl)-(2-methylphenyl)methanone
CID 175814606
[9-ethyl-6-(thiolan-1-ium-1-ylmethyl)carbazol-3-yl]-(2-methylphenyl)methanone
CID 59664422
1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pentan-1-one
CID 144844132
(6-butyl-9-ethylcarbazol-3-yl)-(2-methylphenyl)methanone
CID 141217378
1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pent-4-en-1-one
CID 167229658
[9-ethyl-6-[(E)-N-hydroxy-C-propylcarbonimidoyl]carbazol-3-yl]-(2-methylphenyl)methanone
CID 155166271
ethane;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
CID 144561442
1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-iminopentan-1-one
CID 138599036
[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]methylideneamino] acetate
CID 76569446
1-cyclopentyl-3-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]propan-2-one
CID 154285254
[2-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
CID 87223594
3-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4,5-dihydrooxazin-6-one
CID 142712093

Frequently Asked Questions

What is the IUPAC name of 1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]thiophen-1-ium-2-carbaldehyde?
The IUPAC name of 1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]thiophen-1-ium-2-carbaldehyde (CID 172752003) is 1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]thiophen-1-ium-2-carbaldehyde.
What is the SMILES notation for 1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]thiophen-1-ium-2-carbaldehyde?
The canonical SMILES for 1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]thiophen-1-ium-2-carbaldehyde is CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(-[s+]3cccc3C=O)ccc21.
What is the InChIKey of 1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]thiophen-1-ium-2-carbaldehyde?
The InChIKey is KMQGLHMXZJZBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22NO2S/c1-3-28-25-12-10-19(27(30)22-9-5-4-7-18(22)2)15-23(25)24-16-20(11-13-26(24)28)31-14-6-8-21(31)17-29/h4-17H,3H2,1-2H3/q+1.
What are the key properties of 1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]thiophen-1-ium-2-carbaldehyde?
1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]thiophen-1-ium-2-carbaldehyde has a molecular weight of 424.55 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]thiophen-1-ium-2-carbaldehyde is sourced from PubChem (CID 172752003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).