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

C16H21NO3S — CID 102775408

IUPAC3-methyl-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCc2sc(C(=O)N3CCC(C)C3C(=O)O)cc2C1
InChIInChI=1S/C16H21NO3S/c1-9-3-4-12-11(7-9)8-13(21-12)15(18)17-6-5-10(2)14(17)16(19)20/h8-10,14H,3-7H2,1-2H3,(H,19,20)
InChIKeyQQUYCFAUVSACPO-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.81
Rot. Bonds2

About 3-methyl-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

3-methyl-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 102775408) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 3-methyl-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID102775408
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name3-methyl-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCc2sc(C(=O)N3CCC(C)C3C(=O)O)cc2C1
InChIInChI=1S/C16H21NO3S/c1-9-3-4-12-11(7-9)8-13(21-12)15(18)17-6-5-10(2)14(17)16(19)20/h8-10,14H,3-7H2,1-2H3,(H,19,20)
InChIKeyQQUYCFAUVSACPO-UHFFFAOYSA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 43092211
(2S)-4-hydroxy-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61152528
4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 78979910
2-[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61372450
(2,3-dimethylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120570226
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 66260510
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 2562324
(3-hydroxypiperidin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43391538
(2R,4R)-4-hydroxy-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyrrolidine-2-carboxamide
CID 97092643
(3R,6R)-6-methyl-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidine-3-carboxamide
CID 124827656
3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 25480271

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 102775408) is 3-methyl-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is CC1CCc2sc(C(=O)N3CCC(C)C3C(=O)O)cc2C1.
What is the InChIKey of 3-methyl-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QQUYCFAUVSACPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-9-3-4-12-11(7-9)8-13(21-12)15(18)17-6-5-10(2)14(17)16(19)20/h8-10,14H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 3-methyl-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
3-methyl-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102775408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).