3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid

C16H22N2O4S — CID 82033564

IUPAC3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid
SMILESCC(C)C(=O)Nc1sc2c(c1C(=O)NCCC(=O)O)CCCC2
InChIInChI=1S/C16H22N2O4S/c1-9(2)14(21)18-16-13(15(22)17-8-7-12(19)20)10-5-3-4-6-11(10)23-16/h9H,3-8H2,1-2H3,(H,17,22)(H,18,21)(H,19,20)
InChIKeyFBFJJPBZDZRXTM-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.43
Rot. Bonds6

About 3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid

3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid (PubChem CID 82033564) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid
PubChem CID82033564
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid
SMILESCC(C)C(=O)Nc1sc2c(c1C(=O)NCCC(=O)O)CCCC2
InChIInChI=1S/C16H22N2O4S/c1-9(2)14(21)18-16-13(15(22)17-8-7-12(19)20)10-5-3-4-6-11(10)23-16/h9H,3-8H2,1-2H3,(H,17,22)(H,18,21)(H,19,20)
InChIKeyFBFJJPBZDZRXTM-UHFFFAOYSA-N
XLogP2.43
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

N-butyl-2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284176
2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 759988
3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid
CID 119351514
2-acetamido-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171682000
N-(2-aminoethyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39162779
3-[(2-acetamido-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl)amino]propanoic acid
CID 39176049
2-(3-methylbutanoylamino)-N-(2-methylpropyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide
CID 3851375
3-[[2-[[2-(dimethylazaniumyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]propanoate
CID 39182708
2-[(4-tert-butylbenzoyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3327281
N-(4-ethoxyphenyl)-2-(2-methylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1106417
N-(2-methoxyethyl)-2-[[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8914370
N-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68904040

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid (CID 82033564) is 3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid is CC(C)C(=O)Nc1sc2c(c1C(=O)NCCC(=O)O)CCCC2.
What is the InChIKey of 3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid?
The InChIKey is FBFJJPBZDZRXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-9(2)14(21)18-16-13(15(22)17-8-7-12(19)20)10-5-3-4-6-11(10)23-16/h9H,3-8H2,1-2H3,(H,17,22)(H,18,21)(H,19,20).
What are the key properties of 3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid?
3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid has a molecular weight of 338.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 82033564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).