3-[6-methyl-5-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]chromen-2-one

C22H15NO3S — CID 171933679

IUPAC3-[6-methyl-5-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]chromen-2-one
SMILESCc1nc(-c2cc3ccccc3oc2=O)ccc1C(=O)/C=C/c1cccs1
InChIInChI=1S/C22H15NO3S/c1-14-17(20(24)11-8-16-6-4-12-27-16)9-10-19(23-14)18-13-15-5-2-3-7-21(15)26-22(18)25/h2-13H,1H3/b11-8+
InChIKeyWCYFOMIBKDLXCD-DHZHZOJOSA-N
MW373.43 g/mol
LogP5.12
Rot. Bonds4

About 3-[6-methyl-5-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]chromen-2-one

3-[6-methyl-5-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]chromen-2-one (PubChem CID 171933679) has the molecular formula C22H15NO3S and a molecular weight of 373.43 g/mol. Its IUPAC name is 3-[6-methyl-5-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]chromen-2-one.

Molecular Properties

Compound Name3-[6-methyl-5-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]chromen-2-one
PubChem CID171933679
Molecular FormulaC22H15NO3S
Molecular Weight373.43 g/mol
Exact Mass373.08
IUPAC Name3-[6-methyl-5-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]chromen-2-one
SMILESCc1nc(-c2cc3ccccc3oc2=O)ccc1C(=O)/C=C/c1cccs1
InChIInChI=1S/C22H15NO3S/c1-14-17(20(24)11-8-16-6-4-12-27-16)9-10-19(23-14)18-13-15-5-2-3-7-21(15)26-22(18)25/h2-13H,1H3/b11-8+
InChIKeyWCYFOMIBKDLXCD-DHZHZOJOSA-N
XLogP5.12
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.43
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-5-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]chromen-2-one?
The IUPAC name of 3-[6-methyl-5-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]chromen-2-one (CID 171933679) is 3-[6-methyl-5-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]chromen-2-one.
What is the SMILES notation for 3-[6-methyl-5-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]chromen-2-one?
The canonical SMILES for 3-[6-methyl-5-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]chromen-2-one is Cc1nc(-c2cc3ccccc3oc2=O)ccc1C(=O)/C=C/c1cccs1.
What is the InChIKey of 3-[6-methyl-5-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]chromen-2-one?
The InChIKey is WCYFOMIBKDLXCD-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H15NO3S/c1-14-17(20(24)11-8-16-6-4-12-27-16)9-10-19(23-14)18-13-15-5-2-3-7-21(15)26-22(18)25/h2-13H,1H3/b11-8+.
What are the key properties of 3-[6-methyl-5-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]chromen-2-one?
3-[6-methyl-5-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]chromen-2-one has a molecular weight of 373.43 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-5-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]chromen-2-one is sourced from PubChem (CID 171933679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).