(2R,3R)-1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-2-methylpiperidine-3-carboxylic acid

C18H19ClN2O4S — CID 122116624

IUPAC(2R,3R)-1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H19ClN2O4S/c1-10-11(18(24)25)6-4-8-21(10)14(22)9-20-17(23)16-15(19)12-5-2-3-7-13(12)26-16/h2-3,5,7,10-11H,4,6,8-9H2,1H3,(H,20,23)(H,24,25)/t10-,11-/m1/s1
InChIKeyNNWSYKFERBUJJM-GHMZBOCLSA-N
MW394.88 g/mol
LogP3.00
Rot. Bonds4

About (2R,3R)-1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122116624) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is (2R,3R)-1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122116624
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name(2R,3R)-1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H19ClN2O4S/c1-10-11(18(24)25)6-4-8-21(10)14(22)9-20-17(23)16-15(19)12-5-2-3-7-13(12)26-16/h2-3,5,7,10-11H,4,6,8-9H2,1H3,(H,20,23)(H,24,25)/t10-,11-/m1/s1
InChIKeyNNWSYKFERBUJJM-GHMZBOCLSA-N
XLogP3.00
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-2-methylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 41112957
cis-(1R,3S)-3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678938
1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529339
(3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261276
3-chloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 112772309
3-chloro-N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 9253941
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9204862
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
(2R,3R)-1-[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115765
N-[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 112812517
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-2-methylpiperidine-3-carboxylic acid (CID 122116624) is (2R,3R)-1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of (2R,3R)-1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is NNWSYKFERBUJJM-GHMZBOCLSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-10-11(18(24)25)6-4-8-21(10)14(22)9-20-17(23)16-15(19)12-5-2-3-7-13(12)26-16/h2-3,5,7,10-11H,4,6,8-9H2,1H3,(H,20,23)(H,24,25)/t10-,11-/m1/s1.
What are the key properties of (2R,3R)-1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 394.88 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122116624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).