2-[[2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]acetic acid

C20H15N3O3S2 — CID 9497207

IUPAC2-[[2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]acetic acid
SMILESN#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCC(=O)NCC(=O)O
InChIInChI=1S/C20H15N3O3S2/c21-10-15-14(13-5-2-1-3-6-13)9-16(17-7-4-8-27-17)23-20(15)28-12-18(24)22-11-19(25)26/h1-9H,11-12H2,(H,22,24)(H,25,26)
InChIKeyHAWUYRKTUPMGJX-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.64
Rot. Bonds7

About 2-[[2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]acetic acid

2-[[2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]acetic acid (PubChem CID 9497207) has the molecular formula C20H15N3O3S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[[2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]acetic acid
PubChem CID9497207
Molecular FormulaC20H15N3O3S2
Molecular Weight409.49 g/mol
Exact Mass409.06
IUPAC Name2-[[2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]acetic acid
SMILESN#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCC(=O)NCC(=O)O
InChIInChI=1S/C20H15N3O3S2/c21-10-15-14(13-5-2-1-3-6-13)9-16(17-7-4-8-27-17)23-20(15)28-12-18(24)22-11-19(25)26/h1-9H,11-12H2,(H,22,24)(H,25,26)
InChIKeyHAWUYRKTUPMGJX-UHFFFAOYSA-N
XLogP3.64
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetyl]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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]acetic acid (CID 9497207) is 2-[[2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]acetic acid is N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]acetic acid?
The InChIKey is HAWUYRKTUPMGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S2/c21-10-15-14(13-5-2-1-3-6-13)9-16(17-7-4-8-27-17)23-20(15)28-12-18(24)22-11-19(25)26/h1-9H,11-12H2,(H,22,24)(H,25,26).
What are the key properties of 2-[[2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]acetic acid?
2-[[2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]acetic acid has a molecular weight of 409.49 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]acetic acid is sourced from PubChem (CID 9497207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).