[4-oxo-2-(2-phenylethenyl)chromen-3-yl] thiophene-2-carboxylate

C22H14O4S — CID 164576280

IUPAC[4-oxo-2-(2-phenylethenyl)chromen-3-yl] thiophene-2-carboxylate
SMILESO=C(Oc1c(C=Cc2ccccc2)oc2ccccc2c1=O)c1cccs1
InChIInChI=1S/C22H14O4S/c23-20-16-9-4-5-10-17(16)25-18(13-12-15-7-2-1-3-8-15)21(20)26-22(24)19-11-6-14-27-19/h1-14H
InChIKeyDPTPTWDHCKXNCU-UHFFFAOYSA-N
MW374.42 g/mol
LogP5.24
Rot. Bonds4

About [4-oxo-2-(2-phenylethenyl)chromen-3-yl] thiophene-2-carboxylate

[4-oxo-2-(2-phenylethenyl)chromen-3-yl] thiophene-2-carboxylate (PubChem CID 164576280) has the molecular formula C22H14O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is [4-oxo-2-(2-phenylethenyl)chromen-3-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-oxo-2-(2-phenylethenyl)chromen-3-yl] thiophene-2-carboxylate
PubChem CID164576280
Molecular FormulaC22H14O4S
Molecular Weight374.42 g/mol
Exact Mass374.06
IUPAC Name[4-oxo-2-(2-phenylethenyl)chromen-3-yl] thiophene-2-carboxylate
SMILESO=C(Oc1c(C=Cc2ccccc2)oc2ccccc2c1=O)c1cccs1
InChIInChI=1S/C22H14O4S/c23-20-16-9-4-5-10-17(16)25-18(13-12-15-7-2-1-3-8-15)21(20)26-22(24)19-11-6-14-27-19/h1-14H
InChIKeyDPTPTWDHCKXNCU-UHFFFAOYSA-N
XLogP5.24
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.42
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-2-(2-phenylethenyl)chromen-3-yl] thiophene-2-carboxylate?
The IUPAC name of [4-oxo-2-(2-phenylethenyl)chromen-3-yl] thiophene-2-carboxylate (CID 164576280) is [4-oxo-2-(2-phenylethenyl)chromen-3-yl] thiophene-2-carboxylate.
What is the SMILES notation for [4-oxo-2-(2-phenylethenyl)chromen-3-yl] thiophene-2-carboxylate?
The canonical SMILES for [4-oxo-2-(2-phenylethenyl)chromen-3-yl] thiophene-2-carboxylate is O=C(Oc1c(C=Cc2ccccc2)oc2ccccc2c1=O)c1cccs1.
What is the InChIKey of [4-oxo-2-(2-phenylethenyl)chromen-3-yl] thiophene-2-carboxylate?
The InChIKey is DPTPTWDHCKXNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O4S/c23-20-16-9-4-5-10-17(16)25-18(13-12-15-7-2-1-3-8-15)21(20)26-22(24)19-11-6-14-27-19/h1-14H.
What are the key properties of [4-oxo-2-(2-phenylethenyl)chromen-3-yl] thiophene-2-carboxylate?
[4-oxo-2-(2-phenylethenyl)chromen-3-yl] thiophene-2-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-2-(2-phenylethenyl)chromen-3-yl] thiophene-2-carboxylate is sourced from PubChem (CID 164576280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).