sodium 5-(3-cyano-4-propoxyphenyl)thiophene-2-carboxylate

C15H12NNaO3S — CID 69010000

IUPACsodium 5-(3-cyano-4-propoxyphenyl)thiophene-2-carboxylate
SMILESCCCOc1ccc(-c2ccc(C(=O)[O-])s2)cc1C#N.[Na+]
InChIInChI=1S/C15H13NO3S.Na/c1-2-7-19-12-4-3-10(8-11(12)9-16)13-5-6-14(20-13)15(17)18;/h3-6,8H,2,7H2,1H3,(H,17,18);/q;+1/p-1
InChIKeyBJUFDVIZDLTPSS-UHFFFAOYSA-M
MW309.32 g/mol
LogP-0.56
Rot. Bonds5

About sodium 5-(3-cyano-4-propoxyphenyl)thiophene-2-carboxylate

sodium 5-(3-cyano-4-propoxyphenyl)thiophene-2-carboxylate (PubChem CID 69010000) has the molecular formula C15H12NNaO3S and a molecular weight of 309.32 g/mol. Its IUPAC name is sodium 5-(3-cyano-4-propoxyphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namesodium 5-(3-cyano-4-propoxyphenyl)thiophene-2-carboxylate
PubChem CID69010000
Molecular FormulaC15H12NNaO3S
Molecular Weight309.32 g/mol
Exact Mass309.04
IUPAC Namesodium 5-(3-cyano-4-propoxyphenyl)thiophene-2-carboxylate
SMILESCCCOc1ccc(-c2ccc(C(=O)[O-])s2)cc1C#N.[Na+]
InChIInChI=1S/C15H13NO3S.Na/c1-2-7-19-12-4-3-10(8-11(12)9-16)13-5-6-14(20-13)15(17)18;/h3-6,8H,2,7H2,1H3,(H,17,18);/q;+1/p-1
InChIKeyBJUFDVIZDLTPSS-UHFFFAOYSA-M
XLogP-0.56
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 5-[3-cyano-4-(2-methylpropylsulfanyl)phenyl]thiophene-2-carboxylate
CID 69007705
ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 169437678
5-[4-[butyl(methyl)amino]-3-cyanophenyl]thiophene-2-carboxylic acid
CID 11702406
5-(3-cyano-4-cyclobutyloxyphenyl)thiophene-2-carboxylic acid
CID 71194327
5-(4-butoxy-3-cyano-5-fluorophenyl)thiophene-2-carboxylic acid
CID 71194332
(3-cyano-4-propoxyphenyl)boronic acid
CID 53439493
3-cyano-N,N-diethyl-4-propoxybenzenesulfonamide
CID 171138583
5-dioxidoboranyloxy-2-propoxybenzonitrile
CID 86756813
N-(3-cyano-4-propoxyphenyl)pyridine-4-carboxamide
CID 141478692
N-(3-cyano-4-propoxyphenyl)-2-cyclopropyl-2-propoxypropanamide
CID 133205489
4-[3-cyano-4-(8-methyldecoxy)phenyl]benzoic acid
CID 139681091
N-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide
CID 133229817

Frequently Asked Questions

What is the IUPAC name of sodium 5-(3-cyano-4-propoxyphenyl)thiophene-2-carboxylate?
The IUPAC name of sodium 5-(3-cyano-4-propoxyphenyl)thiophene-2-carboxylate (CID 69010000) is sodium 5-(3-cyano-4-propoxyphenyl)thiophene-2-carboxylate.
What is the SMILES notation for sodium 5-(3-cyano-4-propoxyphenyl)thiophene-2-carboxylate?
The canonical SMILES for sodium 5-(3-cyano-4-propoxyphenyl)thiophene-2-carboxylate is CCCOc1ccc(-c2ccc(C(=O)[O-])s2)cc1C#N.[Na+].
What is the InChIKey of sodium 5-(3-cyano-4-propoxyphenyl)thiophene-2-carboxylate?
The InChIKey is BJUFDVIZDLTPSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13NO3S.Na/c1-2-7-19-12-4-3-10(8-11(12)9-16)13-5-6-14(20-13)15(17)18;/h3-6,8H,2,7H2,1H3,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 5-(3-cyano-4-propoxyphenyl)thiophene-2-carboxylate?
sodium 5-(3-cyano-4-propoxyphenyl)thiophene-2-carboxylate has a molecular weight of 309.32 g/mol, XLogP of -0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(3-cyano-4-propoxyphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 69010000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).