(E)-3-(9-hexylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one

C25H25NOS — CID 102452821

IUPAC(E)-3-(9-hexylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one
SMILESCCCCCCn1c2ccccc2c2cc(/C=C/C(=O)c3cccs3)ccc21
InChIInChI=1S/C25H25NOS/c1-2-3-4-7-16-26-22-10-6-5-9-20(22)21-18-19(12-14-23(21)26)13-15-24(27)25-11-8-17-28-25/h5-6,8-15,17-18H,2-4,7,16H2,1H3/b15-13+
InChIKeyLJHUVQWZCVOSOJ-FYWRMAATSA-N
MW387.55 g/mol
LogP7.33
Rot. Bonds8

About (E)-3-(9-hexylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one

(E)-3-(9-hexylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 102452821) has the molecular formula C25H25NOS and a molecular weight of 387.55 g/mol. Its IUPAC name is (E)-3-(9-hexylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(9-hexylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID102452821
Molecular FormulaC25H25NOS
Molecular Weight387.55 g/mol
Exact Mass387.17
IUPAC Name(E)-3-(9-hexylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one
SMILESCCCCCCn1c2ccccc2c2cc(/C=C/C(=O)c3cccs3)ccc21
InChIInChI=1S/C25H25NOS/c1-2-3-4-7-16-26-22-10-6-5-9-20(22)21-18-19(12-14-23(21)26)13-15-24(27)25-11-8-17-28-25/h5-6,8-15,17-18H,2-4,7,16H2,1H3/b15-13+
InChIKeyLJHUVQWZCVOSOJ-FYWRMAATSA-N
XLogP7.33
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.55
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(9-methylcarbazol-2-yl)-1-thiophen-2-ylprop-2-en-1-one
CID 71397196
(E)-3-(4-acetylphenyl)-1-(9-butylcarbazol-3-yl)prop-2-en-1-one
CID 102199280
9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde
CID 172869489
9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole
CID 58937439
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
3-(9-butylcarbazol-3-yl)prop-2-enenitrile
CID 174814508
2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile
CID 102047016
9-octylcarbazole-2-carbaldehyde
CID 71623415
benzene;9-octylcarbazole
CID 175067369
3-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 71356375
5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole
CID 90046031

Frequently Asked Questions

What is the IUPAC name of (E)-3-(9-hexylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(9-hexylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one (CID 102452821) is (E)-3-(9-hexylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(9-hexylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(9-hexylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one is CCCCCCn1c2ccccc2c2cc(/C=C/C(=O)c3cccs3)ccc21.
What is the InChIKey of (E)-3-(9-hexylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is LJHUVQWZCVOSOJ-FYWRMAATSA-N. The full InChI is InChI=1S/C25H25NOS/c1-2-3-4-7-16-26-22-10-6-5-9-20(22)21-18-19(12-14-23(21)26)13-15-24(27)25-11-8-17-28-25/h5-6,8-15,17-18H,2-4,7,16H2,1H3/b15-13+.
What are the key properties of (E)-3-(9-hexylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-(9-hexylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 387.55 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(9-hexylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 102452821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).