2-[8-(3-carboxy-4-phenylthiophen-2-yl)-2,7-dioxooctyl]-4-phenylthiophene-3-carboxylic acid

C30H26O6S2 — CID 165002047

IUPAC2-[8-(3-carboxy-4-phenylthiophen-2-yl)-2,7-dioxooctyl]-4-phenylthiophene-3-carboxylic acid
SMILESO=C(CCCCC(=O)Cc1scc(-c2ccccc2)c1C(=O)O)Cc1scc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C30H26O6S2/c31-21(15-25-27(29(33)34)23(17-37-25)19-9-3-1-4-10-19)13-7-8-14-22(32)16-26-28(30(35)36)24(18-38-26)20-11-5-2-6-12-20/h1-6,9-12,17-18H,7-8,13-16H2,(H,33,34)(H,35,36)
InChIKeyFXUMGERROQYVMJ-UHFFFAOYSA-N
MW546.67 g/mol
LogP7.02
Rot. Bonds13

About 2-[8-(3-carboxy-4-phenylthiophen-2-yl)-2,7-dioxooctyl]-4-phenylthiophene-3-carboxylic acid

2-[8-(3-carboxy-4-phenylthiophen-2-yl)-2,7-dioxooctyl]-4-phenylthiophene-3-carboxylic acid (PubChem CID 165002047) has the molecular formula C30H26O6S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is 2-[8-(3-carboxy-4-phenylthiophen-2-yl)-2,7-dioxooctyl]-4-phenylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[8-(3-carboxy-4-phenylthiophen-2-yl)-2,7-dioxooctyl]-4-phenylthiophene-3-carboxylic acid
PubChem CID165002047
Molecular FormulaC30H26O6S2
Molecular Weight546.67 g/mol
Exact Mass546.12
IUPAC Name2-[8-(3-carboxy-4-phenylthiophen-2-yl)-2,7-dioxooctyl]-4-phenylthiophene-3-carboxylic acid
SMILESO=C(CCCCC(=O)Cc1scc(-c2ccccc2)c1C(=O)O)Cc1scc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C30H26O6S2/c31-21(15-25-27(29(33)34)23(17-37-25)19-9-3-1-4-10-19)13-7-8-14-22(32)16-26-28(30(35)36)24(18-38-26)20-11-5-2-6-12-20/h1-6,9-12,17-18H,7-8,13-16H2,(H,33,34)(H,35,36)
InChIKeyFXUMGERROQYVMJ-UHFFFAOYSA-N
XLogP7.02
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[8-(3-carboxy-4-phenylthiophen-2-yl)-2,7-dioxooctyl]-4-phenylthiophene-3-carboxylic acid with MolForge

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Related Compounds

4-(4-bromophenyl)-2-[(E)-2-oxo-4-phenylbut-3-enyl]thiophene-3-carboxylic acid
CID 58295296
4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid
CID 58295460
ethyl 2-amino-4-phenylthiophene-3-carboxylate;hydrochloride
CID 170911124
4-(4-chlorophenyl)-2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid
CID 58417687
4-(4-chlorophenyl)-2-(2-imidazo[1,2-a]pyridin-2-yl-2-oxoethyl)thiophene-3-carboxylic acid
CID 58295346
methyl 2,4-diphenylthiophene-3-carboxylate
CID 12733358
methyl 2-methyl-4-phenylthiophene-3-carboxylate
CID 162514563
4-(4-chlorophenyl)-2-[2-(6-methylpyridazin-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid
CID 58295624
2-amino-N,N-diethyl-4-phenylthiophene-3-carboxamide
CID 82056870
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
CID 58295311
4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
CID 58295534

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-carboxy-4-phenylthiophen-2-yl)-2,7-dioxooctyl]-4-phenylthiophene-3-carboxylic acid?
The IUPAC name of 2-[8-(3-carboxy-4-phenylthiophen-2-yl)-2,7-dioxooctyl]-4-phenylthiophene-3-carboxylic acid (CID 165002047) is 2-[8-(3-carboxy-4-phenylthiophen-2-yl)-2,7-dioxooctyl]-4-phenylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[8-(3-carboxy-4-phenylthiophen-2-yl)-2,7-dioxooctyl]-4-phenylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[8-(3-carboxy-4-phenylthiophen-2-yl)-2,7-dioxooctyl]-4-phenylthiophene-3-carboxylic acid is O=C(CCCCC(=O)Cc1scc(-c2ccccc2)c1C(=O)O)Cc1scc(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 2-[8-(3-carboxy-4-phenylthiophen-2-yl)-2,7-dioxooctyl]-4-phenylthiophene-3-carboxylic acid?
The InChIKey is FXUMGERROQYVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O6S2/c31-21(15-25-27(29(33)34)23(17-37-25)19-9-3-1-4-10-19)13-7-8-14-22(32)16-26-28(30(35)36)24(18-38-26)20-11-5-2-6-12-20/h1-6,9-12,17-18H,7-8,13-16H2,(H,33,34)(H,35,36).
What are the key properties of 2-[8-(3-carboxy-4-phenylthiophen-2-yl)-2,7-dioxooctyl]-4-phenylthiophene-3-carboxylic acid?
2-[8-(3-carboxy-4-phenylthiophen-2-yl)-2,7-dioxooctyl]-4-phenylthiophene-3-carboxylic acid has a molecular weight of 546.67 g/mol, XLogP of 7.02, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-carboxy-4-phenylthiophen-2-yl)-2,7-dioxooctyl]-4-phenylthiophene-3-carboxylic acid is sourced from PubChem (CID 165002047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).