2-[2,5-dimethyl-3-[(thiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C21H21N3O3S2 — CID 4261508

IUPAC2-[2,5-dimethyl-3-[(thiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(C=NNC(=O)c2cccs2)c(C)n1-c1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C21H21N3O3S2/c1-12-10-14(11-22-23-19(25)17-8-5-9-28-17)13(2)24(12)20-18(21(26)27)15-6-3-4-7-16(15)29-20/h5,8-11H,3-4,6-7H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyNNPCMAREPPPKGO-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.56
Rot. Bonds5

About 2-[2,5-dimethyl-3-[(thiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-[2,5-dimethyl-3-[(thiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 4261508) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-[(thiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2,5-dimethyl-3-[(thiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID4261508
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name2-[2,5-dimethyl-3-[(thiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(C=NNC(=O)c2cccs2)c(C)n1-c1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C21H21N3O3S2/c1-12-10-14(11-22-23-19(25)17-8-5-9-28-17)13(2)24(12)20-18(21(26)27)15-6-3-4-7-16(15)29-20/h5,8-11H,3-4,6-7H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyNNPCMAREPPPKGO-UHFFFAOYSA-N
XLogP4.56
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2,5-dimethyl-3-[(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 3961758
2-[3-[(Z)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 6103632
2-[3-[[(2-cyanoacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 5126656
2-[2,5-dimethyl-3-(phenyliminomethyl)pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 126390174
2-[3-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 126390511
2-[2,5-dimethyl-3-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 6050246
2-chloro-N-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 3300926
2-[3-[(4-methoxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 126388984
ethyl 2-[3-[(E)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5344623
2-[3-[(Z)-[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124533988
ethyl 2-[3-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3832446
2-[3-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126043639

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-[(thiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[2,5-dimethyl-3-[(thiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 4261508) is 2-[2,5-dimethyl-3-[(thiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2,5-dimethyl-3-[(thiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[2,5-dimethyl-3-[(thiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is Cc1cc(C=NNC(=O)c2cccs2)c(C)n1-c1sc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[2,5-dimethyl-3-[(thiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is NNPCMAREPPPKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-12-10-14(11-22-23-19(25)17-8-5-9-28-17)13(2)24(12)20-18(21(26)27)15-6-3-4-7-16(15)29-20/h5,8-11H,3-4,6-7H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 2-[2,5-dimethyl-3-[(thiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-[2,5-dimethyl-3-[(thiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 427.55 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3-[(thiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 4261508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).