4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid

C15H19NO3S — CID 63720472

IUPAC4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)c2csc3c2CCCC3)CC1C(=O)O
InChIInChI=1S/C15H19NO3S/c1-9-6-16(7-11(9)15(18)19)14(17)12-8-20-13-5-3-2-4-10(12)13/h8-9,11H,2-7H2,1H3,(H,18,19)
InChIKeyKGMYPWVYPAAIRG-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.42
Rot. Bonds2

About 4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid

4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63720472) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID63720472
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)c2csc3c2CCCC3)CC1C(=O)O
InChIInChI=1S/C15H19NO3S/c1-9-6-16(7-11(9)15(18)19)14(17)12-8-20-13-5-3-2-4-10(12)13/h8-9,11H,2-7H2,1H3,(H,18,19)
InChIKeyKGMYPWVYPAAIRG-UHFFFAOYSA-N
XLogP2.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 79410367
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 102934526
3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 107069526
(3-hydroxypyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 62916760
[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 110108106
(2,6-dimethylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 6618957
[3-(methylamino)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone;hydrochloride
CID 119490114
[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 72901820
methyl 1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78919650
(3-ethoxypiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 47736054
[3-(aminomethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone;hydrochloride
CID 119484918
[3-(methylaminomethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone;hydrochloride
CID 119396521

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 63720472) is 4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid is CC1CN(C(=O)c2csc3c2CCCC3)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KGMYPWVYPAAIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-9-6-16(7-11(9)15(18)19)14(17)12-8-20-13-5-3-2-4-10(12)13/h8-9,11H,2-7H2,1H3,(H,18,19).
What are the key properties of 4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid?
4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63720472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).