6-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid

C20H19N3O3S — CID 122053949

IUPAC6-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid
SMILESCc1c(C(=O)N2CCN(c3cccc(C(=O)O)n3)CC2)sc2ccccc12
InChIInChI=1S/C20H19N3O3S/c1-13-14-5-2-3-7-16(14)27-18(13)19(24)23-11-9-22(10-12-23)17-8-4-6-15(21-17)20(25)26/h2-8H,9-12H2,1H3,(H,25,26)
InChIKeyBPTWNXUWOAEGHD-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.27
Rot. Bonds3

About 6-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid

6-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 122053949) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 6-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid
PubChem CID122053949
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name6-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid
SMILESCc1c(C(=O)N2CCN(c3cccc(C(=O)O)n3)CC2)sc2ccccc12
InChIInChI=1S/C20H19N3O3S/c1-13-14-5-2-3-7-16(14)27-18(13)19(24)23-11-9-22(10-12-23)17-8-4-6-15(21-17)20(25)26/h2-8H,9-12H2,1H3,(H,25,26)
InChIKeyBPTWNXUWOAEGHD-UHFFFAOYSA-N
XLogP3.27
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 133332975
ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 17436331
(3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78820246
(3-methyl-1-benzothiophen-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 18121598
[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 8966514
6-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 122049016
3-amino-2-methyl-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 120501514
(3-methyl-1-benzothiophen-2-yl)-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone
CID 24613677
6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 166237583
(3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 63106231
(3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone
CID 166194679
6-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 122053129

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid (CID 122053949) is 6-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid is Cc1c(C(=O)N2CCN(c3cccc(C(=O)O)n3)CC2)sc2ccccc12.
What is the InChIKey of 6-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is BPTWNXUWOAEGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-13-14-5-2-3-7-16(14)27-18(13)19(24)23-11-9-22(10-12-23)17-8-4-6-15(21-17)20(25)26/h2-8H,9-12H2,1H3,(H,25,26).
What are the key properties of 6-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid?
6-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 381.46 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122053949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).