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

C20H15NOS — CID 71397196

IUPAC3-(9-methylcarbazol-2-yl)-1-thiophen-2-ylprop-2-en-1-one
SMILESCn1c2ccccc2c2ccc(C=CC(=O)c3cccs3)cc21
InChIInChI=1S/C20H15NOS/c1-21-17-6-3-2-5-15(17)16-10-8-14(13-18(16)21)9-11-19(22)20-7-4-12-23-20/h2-13H,1H3
InChIKeyBKTZRAJZFFRPKN-UHFFFAOYSA-N
MW317.41 g/mol
LogP5.29
Rot. Bonds3

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

3-(9-methylcarbazol-2-yl)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 71397196) has the molecular formula C20H15NOS and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-(9-methylcarbazol-2-yl)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(9-methylcarbazol-2-yl)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID71397196
Molecular FormulaC20H15NOS
Molecular Weight317.41 g/mol
Exact Mass317.09
IUPAC Name3-(9-methylcarbazol-2-yl)-1-thiophen-2-ylprop-2-en-1-one
SMILESCn1c2ccccc2c2ccc(C=CC(=O)c3cccs3)cc21
InChIInChI=1S/C20H15NOS/c1-21-17-6-3-2-5-15(17)16-10-8-14(13-18(16)21)9-11-19(22)20-7-4-12-23-20/h2-13H,1H3
InChIKeyBKTZRAJZFFRPKN-UHFFFAOYSA-N
XLogP5.29
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.41
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(9-methylcarbazol-2-yl)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 3-(9-methylcarbazol-2-yl)-1-thiophen-2-ylprop-2-en-1-one (CID 71397196) is 3-(9-methylcarbazol-2-yl)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 3-(9-methylcarbazol-2-yl)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 3-(9-methylcarbazol-2-yl)-1-thiophen-2-ylprop-2-en-1-one is Cn1c2ccccc2c2ccc(C=CC(=O)c3cccs3)cc21.
What is the InChIKey of 3-(9-methylcarbazol-2-yl)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is BKTZRAJZFFRPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NOS/c1-21-17-6-3-2-5-15(17)16-10-8-14(13-18(16)21)9-11-19(22)20-7-4-12-23-20/h2-13H,1H3.
What are the key properties of 3-(9-methylcarbazol-2-yl)-1-thiophen-2-ylprop-2-en-1-one?
3-(9-methylcarbazol-2-yl)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 317.41 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-methylcarbazol-2-yl)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 71397196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).