4-(6-cyano-2-methylthieno[3,2-b]pyrrol-4-yl)-2-(methoxymethoxy)benzoic acid

C17H14N2O4S — CID 141420239

IUPAC4-(6-cyano-2-methylthieno[3,2-b]pyrrol-4-yl)-2-(methoxymethoxy)benzoic acid
SMILESCOCOc1cc(-n2cc(C#N)c3sc(C)cc32)ccc1C(=O)O
InChIInChI=1S/C17H14N2O4S/c1-10-5-14-16(24-10)11(7-18)8-19(14)12-3-4-13(17(20)21)15(6-12)23-9-22-2/h3-6,8H,9H2,1-2H3,(H,20,21)
InChIKeyMIMLCJSZGGMJNA-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.55
Rot. Bonds5

About 4-(6-cyano-2-methylthieno[3,2-b]pyrrol-4-yl)-2-(methoxymethoxy)benzoic acid

4-(6-cyano-2-methylthieno[3,2-b]pyrrol-4-yl)-2-(methoxymethoxy)benzoic acid (PubChem CID 141420239) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 4-(6-cyano-2-methylthieno[3,2-b]pyrrol-4-yl)-2-(methoxymethoxy)benzoic acid.

Molecular Properties

Compound Name4-(6-cyano-2-methylthieno[3,2-b]pyrrol-4-yl)-2-(methoxymethoxy)benzoic acid
PubChem CID141420239
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name4-(6-cyano-2-methylthieno[3,2-b]pyrrol-4-yl)-2-(methoxymethoxy)benzoic acid
SMILESCOCOc1cc(-n2cc(C#N)c3sc(C)cc32)ccc1C(=O)O
InChIInChI=1S/C17H14N2O4S/c1-10-5-14-16(24-10)11(7-18)8-19(14)12-3-4-13(17(20)21)15(6-12)23-9-22-2/h3-6,8H,9H2,1-2H3,(H,20,21)
InChIKeyMIMLCJSZGGMJNA-UHFFFAOYSA-N
XLogP3.55
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437255
4-(3-cyanoindol-1-yl)-2-methoxybenzoic acid
CID 58437505
ethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate
CID 58437286
ethyl 4-[3-cyano-6-(2-methoxy-2-oxoethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437333
ethyl 4-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437346
ethyl 4-[3-cyano-6-[3-(dimethylamino)propoxy]indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437531
4-(4-cyano-2-methylthieno[2,3-b]pyrrol-6-yl)-2-hydroxybenzoic acid
CID 71532209
4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid
CID 58437302
methyl 4-[3-cyano-5-(2-methoxyethoxy)-6-methylindol-1-yl]-2-hydroxybenzoate
CID 145493914
ethyl 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate
CID 59477595
4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid
CID 58437404
ethyl 4-[3-cyano-4-(2-fluoro-4-methoxyphenyl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate
CID 59477991

Frequently Asked Questions

What is the IUPAC name of 4-(6-cyano-2-methylthieno[3,2-b]pyrrol-4-yl)-2-(methoxymethoxy)benzoic acid?
The IUPAC name of 4-(6-cyano-2-methylthieno[3,2-b]pyrrol-4-yl)-2-(methoxymethoxy)benzoic acid (CID 141420239) is 4-(6-cyano-2-methylthieno[3,2-b]pyrrol-4-yl)-2-(methoxymethoxy)benzoic acid.
What is the SMILES notation for 4-(6-cyano-2-methylthieno[3,2-b]pyrrol-4-yl)-2-(methoxymethoxy)benzoic acid?
The canonical SMILES for 4-(6-cyano-2-methylthieno[3,2-b]pyrrol-4-yl)-2-(methoxymethoxy)benzoic acid is COCOc1cc(-n2cc(C#N)c3sc(C)cc32)ccc1C(=O)O.
What is the InChIKey of 4-(6-cyano-2-methylthieno[3,2-b]pyrrol-4-yl)-2-(methoxymethoxy)benzoic acid?
The InChIKey is MIMLCJSZGGMJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-10-5-14-16(24-10)11(7-18)8-19(14)12-3-4-13(17(20)21)15(6-12)23-9-22-2/h3-6,8H,9H2,1-2H3,(H,20,21).
What are the key properties of 4-(6-cyano-2-methylthieno[3,2-b]pyrrol-4-yl)-2-(methoxymethoxy)benzoic acid?
4-(6-cyano-2-methylthieno[3,2-b]pyrrol-4-yl)-2-(methoxymethoxy)benzoic acid has a molecular weight of 342.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-cyano-2-methylthieno[3,2-b]pyrrol-4-yl)-2-(methoxymethoxy)benzoic acid is sourced from PubChem (CID 141420239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).