ethyl 4-oxo-3-propyl-2-(2-thiophen-2-ylethenyl)chromene-6-carboxylate

C21H20O4S — CID 54066028

IUPACethyl 4-oxo-3-propyl-2-(2-thiophen-2-ylethenyl)chromene-6-carboxylate
SMILESCCCc1c(C=Cc2cccs2)oc2ccc(C(=O)OCC)cc2c1=O
InChIInChI=1S/C21H20O4S/c1-3-6-16-18(11-9-15-7-5-12-26-15)25-19-10-8-14(21(23)24-4-2)13-17(19)20(16)22/h5,7-13H,3-4,6H2,1-2H3
InChIKeyMDAVCBHJKNSFGN-UHFFFAOYSA-N
MW368.45 g/mol
LogP5.15
Rot. Bonds6

About ethyl 4-oxo-3-propyl-2-(2-thiophen-2-ylethenyl)chromene-6-carboxylate

ethyl 4-oxo-3-propyl-2-(2-thiophen-2-ylethenyl)chromene-6-carboxylate (PubChem CID 54066028) has the molecular formula C21H20O4S and a molecular weight of 368.45 g/mol. Its IUPAC name is ethyl 4-oxo-3-propyl-2-(2-thiophen-2-ylethenyl)chromene-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-propyl-2-(2-thiophen-2-ylethenyl)chromene-6-carboxylate
PubChem CID54066028
Molecular FormulaC21H20O4S
Molecular Weight368.45 g/mol
Exact Mass368.11
IUPAC Nameethyl 4-oxo-3-propyl-2-(2-thiophen-2-ylethenyl)chromene-6-carboxylate
SMILESCCCc1c(C=Cc2cccs2)oc2ccc(C(=O)OCC)cc2c1=O
InChIInChI=1S/C21H20O4S/c1-3-6-16-18(11-9-15-7-5-12-26-15)25-19-10-8-14(21(23)24-4-2)13-17(19)20(16)22/h5,7-13H,3-4,6H2,1-2H3
InChIKeyMDAVCBHJKNSFGN-UHFFFAOYSA-N
XLogP5.15
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.45
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylate
CID 54101511
4-oxo-2-[(E)-2-phenylethenyl]-3-propylchromene-6-carboxylic acid
CID 12533697
2-[(E)-2-(3-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid
CID 12533706
ethyl 2-[2-(3-methylphenyl)cyclopropyl]-4-oxo-3-propylchromene-6-carboxylate
CID 57242658
ethyl 2-methyl-4-oxochromene-6-carboxylate
CID 15939970
ethyl 3-hydroxy-4-oxo-2-phenylchromene-6-carboxylate
CID 23286075
ethyl 5-methyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carboxylate
CID 44557518
diethyl 2,5-bis[(E)-2-thiophen-2-ylethenyl]thiophene-3,4-dicarboxylate
CID 101446621
4-oxo-2-(2-phenylethenyl)-3-propoxychromene-6-carboxylic acid
CID 54367638
ethyl 4-amino-5-[(E)-2-thiophen-2-ylethenyl]thiophene-2-carboxylate
CID 901600
3-ethoxy-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid
CID 54021243
ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
CID 2892447

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-propyl-2-(2-thiophen-2-ylethenyl)chromene-6-carboxylate?
The IUPAC name of ethyl 4-oxo-3-propyl-2-(2-thiophen-2-ylethenyl)chromene-6-carboxylate (CID 54066028) is ethyl 4-oxo-3-propyl-2-(2-thiophen-2-ylethenyl)chromene-6-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-propyl-2-(2-thiophen-2-ylethenyl)chromene-6-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-propyl-2-(2-thiophen-2-ylethenyl)chromene-6-carboxylate is CCCc1c(C=Cc2cccs2)oc2ccc(C(=O)OCC)cc2c1=O.
What is the InChIKey of ethyl 4-oxo-3-propyl-2-(2-thiophen-2-ylethenyl)chromene-6-carboxylate?
The InChIKey is MDAVCBHJKNSFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4S/c1-3-6-16-18(11-9-15-7-5-12-26-15)25-19-10-8-14(21(23)24-4-2)13-17(19)20(16)22/h5,7-13H,3-4,6H2,1-2H3.
What are the key properties of ethyl 4-oxo-3-propyl-2-(2-thiophen-2-ylethenyl)chromene-6-carboxylate?
ethyl 4-oxo-3-propyl-2-(2-thiophen-2-ylethenyl)chromene-6-carboxylate has a molecular weight of 368.45 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-propyl-2-(2-thiophen-2-ylethenyl)chromene-6-carboxylate is sourced from PubChem (CID 54066028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).