sodium 7,8-dichloro-4-oxo-6-(thiophene-2-carbonyl)chromene-2-carboxylate

C15H5Cl2NaO5S — CID 90661329

IUPACsodium 7,8-dichloro-4-oxo-6-(thiophene-2-carbonyl)chromene-2-carboxylate
SMILESO=C([O-])c1cc(=O)c2cc(C(=O)c3cccs3)c(Cl)c(Cl)c2o1.[Na+]
InChIInChI=1S/C15H6Cl2O5S.Na/c16-11-7(13(19)10-2-1-3-23-10)4-6-8(18)5-9(15(20)21)22-14(6)12(11)17;/h1-5H,(H,20,21);/q;+1/p-1
InChIKeySPHTWMBMGSLUIX-UHFFFAOYSA-M
MW391.16 g/mol
LogP-0.24
Rot. Bonds3

About sodium 7,8-dichloro-4-oxo-6-(thiophene-2-carbonyl)chromene-2-carboxylate

sodium 7,8-dichloro-4-oxo-6-(thiophene-2-carbonyl)chromene-2-carboxylate (PubChem CID 90661329) has the molecular formula C15H5Cl2NaO5S and a molecular weight of 391.16 g/mol. Its IUPAC name is sodium 7,8-dichloro-4-oxo-6-(thiophene-2-carbonyl)chromene-2-carboxylate.

Molecular Properties

Compound Namesodium 7,8-dichloro-4-oxo-6-(thiophene-2-carbonyl)chromene-2-carboxylate
PubChem CID90661329
Molecular FormulaC15H5Cl2NaO5S
Molecular Weight391.16 g/mol
Exact Mass389.91
IUPAC Namesodium 7,8-dichloro-4-oxo-6-(thiophene-2-carbonyl)chromene-2-carboxylate
SMILESO=C([O-])c1cc(=O)c2cc(C(=O)c3cccs3)c(Cl)c(Cl)c2o1.[Na+]
InChIInChI=1S/C15H6Cl2O5S.Na/c16-11-7(13(19)10-2-1-3-23-10)4-6-8(18)5-9(15(20)21)22-14(6)12(11)17;/h1-5H,(H,20,21);/q;+1/p-1
InChIKeySPHTWMBMGSLUIX-UHFFFAOYSA-M
XLogP-0.24
TPSA87.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.16
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tienilic Acid
CID 38409
Acetic acid, (2,3-dichloro-4-(3-thienylcarbonyl)phenoxy)-
CID 41658
Acetic acid, (2,3-dichloro-4-(5-methyl-2-thenoyl)phenoxy)-
CID 41659
Acetic acid, (2,3-dichloro-4-(2-thienylcarbonyl)phenoxy)-, 2-methoxyethyl ester
CID 3061148
6,7-Dichloro-2,3-dihydro-5-(2-thenoyl)benzofuran-2-carboxylic acid
CID 12747881
6,7-Dichloro-5-(thiophene-2-carbonyl)-1-benzofuran-2-carboxylic acid
CID 12747905
6,7-Dichloro-2,3-dihydro-5-(2-thenoyl)benzofuran-2-carboxaldehyde
CID 12747909
5-Hydroxythienilic acid
CID 146269
Ethyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 12747902
(2S)-6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 54582008
(2R)-6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 57390474
Methyl 6,7-dichloro-2,3-dihydro-5-(2-thenoyl)benzofuran-2-carboxylate
CID 12747901

Frequently Asked Questions

What is the IUPAC name of sodium 7,8-dichloro-4-oxo-6-(thiophene-2-carbonyl)chromene-2-carboxylate?
The IUPAC name of sodium 7,8-dichloro-4-oxo-6-(thiophene-2-carbonyl)chromene-2-carboxylate (CID 90661329) is sodium 7,8-dichloro-4-oxo-6-(thiophene-2-carbonyl)chromene-2-carboxylate.
What is the SMILES notation for sodium 7,8-dichloro-4-oxo-6-(thiophene-2-carbonyl)chromene-2-carboxylate?
The canonical SMILES for sodium 7,8-dichloro-4-oxo-6-(thiophene-2-carbonyl)chromene-2-carboxylate is O=C([O-])c1cc(=O)c2cc(C(=O)c3cccs3)c(Cl)c(Cl)c2o1.[Na+].
What is the InChIKey of sodium 7,8-dichloro-4-oxo-6-(thiophene-2-carbonyl)chromene-2-carboxylate?
The InChIKey is SPHTWMBMGSLUIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H6Cl2O5S.Na/c16-11-7(13(19)10-2-1-3-23-10)4-6-8(18)5-9(15(20)21)22-14(6)12(11)17;/h1-5H,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 7,8-dichloro-4-oxo-6-(thiophene-2-carbonyl)chromene-2-carboxylate?
sodium 7,8-dichloro-4-oxo-6-(thiophene-2-carbonyl)chromene-2-carboxylate has a molecular weight of 391.16 g/mol, XLogP of -0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7,8-dichloro-4-oxo-6-(thiophene-2-carbonyl)chromene-2-carboxylate is sourced from PubChem (CID 90661329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).