(3S)-3-[[7-cyano-2-(2-phenylethynyl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylic acid

C22H18N4O2S — CID 69009342

IUPAC(3S)-3-[[7-cyano-2-(2-phenylethynyl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylic acid
SMILESN#Cc1cnc(N[C@H]2CCCN(C(=O)O)C2)c2cc(C#Cc3ccccc3)sc12
InChIInChI=1S/C22H18N4O2S/c23-12-16-13-24-21(25-17-7-4-10-26(14-17)22(27)28)19-11-18(29-20(16)19)9-8-15-5-2-1-3-6-15/h1-3,5-6,11,13,17H,4,7,10,14H2,(H,24,25)(H,27,28)/t17-/m0/s1
InChIKeyBWTHTIVQBAJWOI-KRWDZBQOSA-N
MW402.48 g/mol
LogP4.12
Rot. Bonds2

About (3S)-3-[[7-cyano-2-(2-phenylethynyl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylic acid

(3S)-3-[[7-cyano-2-(2-phenylethynyl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylic acid (PubChem CID 69009342) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is (3S)-3-[[7-cyano-2-(2-phenylethynyl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[7-cyano-2-(2-phenylethynyl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylic acid
PubChem CID69009342
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name(3S)-3-[[7-cyano-2-(2-phenylethynyl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylic acid
SMILESN#Cc1cnc(N[C@H]2CCCN(C(=O)O)C2)c2cc(C#Cc3ccccc3)sc12
InChIInChI=1S/C22H18N4O2S/c23-12-16-13-24-21(25-17-7-4-10-26(14-17)22(27)28)19-11-18(29-20(16)19)9-8-15-5-2-1-3-6-15/h1-3,5-6,11,13,17H,4,7,10,14H2,(H,24,25)(H,27,28)/t17-/m0/s1
InChIKeyBWTHTIVQBAJWOI-KRWDZBQOSA-N
XLogP4.12
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-3-[[7-cyano-2-(2-phenylethynyl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[(7-cyano-2-indazol-1-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid
CID 69010440
(3S)-3-[(2-bromo-4-cyanothieno[2,3-c]pyridin-7-yl)amino]piperidine-1-carboxylic acid
CID 68500522
6-[[(3R)-1-benzoylpiperidin-3-yl]amino]-5-chloropyridine-3-carbonitrile
CID 96549568
(3R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
CID 155253964
(3S)-3-(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)oxypiperidine-1-carboxylic acid
CID 69008924
3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid
CID 118116183
1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525205
phenyl-[(3S)-3-(thieno[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]methanone
CID 125444803
(3S)-3-[[3-amino-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 137363967
(3R)-3-[[4-(4-cyano-2-methoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-yl]amino]piperidine-1-carboxylic acid
CID 175368222
3-[[3-(carbamoylamino)-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 137363994
tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 118532325

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[7-cyano-2-(2-phenylethynyl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[7-cyano-2-(2-phenylethynyl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylic acid (CID 69009342) is (3S)-3-[[7-cyano-2-(2-phenylethynyl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[7-cyano-2-(2-phenylethynyl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[7-cyano-2-(2-phenylethynyl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylic acid is N#Cc1cnc(N[C@H]2CCCN(C(=O)O)C2)c2cc(C#Cc3ccccc3)sc12.
What is the InChIKey of (3S)-3-[[7-cyano-2-(2-phenylethynyl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is BWTHTIVQBAJWOI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18N4O2S/c23-12-16-13-24-21(25-17-7-4-10-26(14-17)22(27)28)19-11-18(29-20(16)19)9-8-15-5-2-1-3-6-15/h1-3,5-6,11,13,17H,4,7,10,14H2,(H,24,25)(H,27,28)/t17-/m0/s1.
What are the key properties of (3S)-3-[[7-cyano-2-(2-phenylethynyl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylic acid?
(3S)-3-[[7-cyano-2-(2-phenylethynyl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 402.48 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[7-cyano-2-(2-phenylethynyl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 69009342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).