2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid

C17H20N2O5S2 — CID 154753828

IUPAC2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
SMILESCS(=O)(=O)N1CCC(N(CC(=O)O)C(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C17H20N2O5S2/c1-26(23,24)18-8-6-13(7-9-18)19(11-16(20)21)17(22)15-10-12-4-2-3-5-14(12)25-15/h2-5,10,13H,6-9,11H2,1H3,(H,20,21)
InChIKeyLFCDSSHQMFZRLR-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.85
Rot. Bonds5

About 2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid

2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid (PubChem CID 154753828) has the molecular formula C17H20N2O5S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
PubChem CID154753828
Molecular FormulaC17H20N2O5S2
Molecular Weight396.49 g/mol
Exact Mass396.08
IUPAC Name2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
SMILESCS(=O)(=O)N1CCC(N(CC(=O)O)C(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C17H20N2O5S2/c1-26(23,24)18-8-6-13(7-9-18)19(11-16(20)21)17(22)15-10-12-4-2-3-5-14(12)25-15/h2-5,10,13H,6-9,11H2,1H3,(H,20,21)
InChIKeyLFCDSSHQMFZRLR-UHFFFAOYSA-N
XLogP1.85
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
CID 128967517
N-cyclobutyl-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 102684944
2-[(5-chlorofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
CID 128968650
N-piperidin-4-yl-N-propyl-1-benzothiophene-2-carboxamide
CID 61406378
N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide
CID 91624557
2-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
CID 128971585
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-2-carboxamide
CID 134701529
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 119454600
N'-acetyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carbohydrazide
CID 90792385
N-(cyclopropylmethyl)-N-propyl-1-benzothiophene-2-carboxamide
CID 134029193
2-[cyclopropyl-(1-methylindole-2-carbonyl)amino]acetic acid
CID 119194680
2-[cyclopropyl(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)amino]acetic acid
CID 119194949

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid?
The IUPAC name of 2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid (CID 154753828) is 2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid?
The canonical SMILES for 2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid is CS(=O)(=O)N1CCC(N(CC(=O)O)C(=O)c2cc3ccccc3s2)CC1.
What is the InChIKey of 2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid?
The InChIKey is LFCDSSHQMFZRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S2/c1-26(23,24)18-8-6-13(7-9-18)19(11-16(20)21)17(22)15-10-12-4-2-3-5-14(12)25-15/h2-5,10,13H,6-9,11H2,1H3,(H,20,21).
What are the key properties of 2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid?
2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid has a molecular weight of 396.49 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid is sourced from PubChem (CID 154753828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).