1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrole-2-carboxylic acid

C15H15NO3S — CID 43463488

IUPAC1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrole-2-carboxylic acid
SMILESCn1cc(C(=O)c2cc3c(s2)CCCC3)cc1C(=O)O
InChIInChI=1S/C15H15NO3S/c1-16-8-10(6-11(16)15(18)19)14(17)13-7-9-4-2-3-5-12(9)20-13/h6-8H,2-5H2,1H3,(H,18,19)
InChIKeyRZGNTQDXAHEOEG-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.89
Rot. Bonds3

About 1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrole-2-carboxylic acid

1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrole-2-carboxylic acid (PubChem CID 43463488) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrole-2-carboxylic acid
PubChem CID43463488
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrole-2-carboxylic acid
SMILESCn1cc(C(=O)c2cc3c(s2)CCCC3)cc1C(=O)O
InChIInChI=1S/C15H15NO3S/c1-16-8-10(6-11(16)15(18)19)14(17)13-7-9-4-2-3-5-12(9)20-13/h6-8H,2-5H2,1H3,(H,18,19)
InChIKeyRZGNTQDXAHEOEG-UHFFFAOYSA-N
XLogP2.89
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
(4-fluoro-3,5-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 65299563
(3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43463390
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-methylphenyl)methanone
CID 43463038
(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43463780
phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036
5-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1-methyl-3H-indol-2-one
CID 43463235
(4-butylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43462715
(3-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 115812162
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(5-methyl-3-pyridinyl)methanone
CID 115791727
4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 25236556
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 115815107

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrole-2-carboxylic acid (CID 43463488) is 1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrole-2-carboxylic acid is Cn1cc(C(=O)c2cc3c(s2)CCCC3)cc1C(=O)O.
What is the InChIKey of 1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrole-2-carboxylic acid?
The InChIKey is RZGNTQDXAHEOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-16-8-10(6-11(16)15(18)19)14(17)13-7-9-4-2-3-5-12(9)20-13/h6-8H,2-5H2,1H3,(H,18,19).
What are the key properties of 1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrole-2-carboxylic acid?
1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrole-2-carboxylic acid has a molecular weight of 289.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 43463488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).