2-[4-chloro-6-[[(5S)-2-isocyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid

C19H13ClN2O3S — CID 164812139

About 2-[4-chloro-6-[[(5S)-2-isocyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid

2-[4-chloro-6-[[(5S)-2-isocyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 164812139) has the molecular formula C19H13ClN2O3S and a molecular weight of 384.84 g/mol. Its IUPAC name is 2-[4-chloro-6-[[(5S)-2-isocyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-6-[[(5S)-2-isocyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid
• PubChem CID: 164812139
• Molecular Formula: C19H13ClN2O3S
• Molecular Weight: 384.84 g/mol
• Exact Mass: 384.03
• IUPAC Name: 2-[4-chloro-6-[[(5S)-2-isocyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid
• SMILES: [C-]#[N+]c1ccc2c(n1)CC[C@@H]2Oc1cc(Cl)c2c(CC(=O)O)csc2c1
• InChI: InChI=1S/C19H13ClN2O3S/c1-21-17-5-2-12-14(22-17)3-4-15(12)25-11-7-13(20)19-10(6-18(23)24)9-26-16(19)8-11/h2,5,7-9,15H,3-4,6H2,(H,23,24)/t15-/m0/s1
• InChIKey: WUWZDUAVWAYCOG-HNNXBMFYSA-N
• XLogP: 5.19
• TPSA: 63.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.84
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[[(5S)-2-isocyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid?

The IUPAC name of 2-[4-chloro-6-[[(5S)-2-isocyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid (CID 164812139) is 2-[4-chloro-6-[[(5S)-2-isocyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid.

What is the SMILES notation for 2-[4-chloro-6-[[(5S)-2-isocyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid?

The canonical SMILES for 2-[4-chloro-6-[[(5S)-2-isocyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid is [C-]#[N+]c1ccc2c(n1)CC[C@@H]2Oc1cc(Cl)c2c(CC(=O)O)csc2c1.

What is the InChIKey of 2-[4-chloro-6-[[(5S)-2-isocyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid?

The InChIKey is WUWZDUAVWAYCOG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H13ClN2O3S/c1-21-17-5-2-12-14(22-17)3-4-15(12)25-11-7-13(20)19-10(6-18(23)24)9-26-16(19)8-11/h2,5,7-9,15H,3-4,6H2,(H,23,24)/t15-/m0/s1.

What are the key properties of 2-[4-chloro-6-[[(5S)-2-isocyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid?

2-[4-chloro-6-[[(5S)-2-isocyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 384.84 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-6-[[(5S)-2-isocyano-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 164812139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).