1-[2-[2-[3-(phenylmethoxymethylamino)furo[2,3-c]pyridin-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

C27H20N2O4S2 — CID 123382436

About 1-[2-[2-[3-(phenylmethoxymethylamino)furo[2,3-c]pyridin-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[3-(phenylmethoxymethylamino)furo[2,3-c]pyridin-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 123382436) has the molecular formula C27H20N2O4S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is 1-[2-[2-[3-(phenylmethoxymethylamino)furo[2,3-c]pyridin-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[3-(phenylmethoxymethylamino)furo[2,3-c]pyridin-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 123382436
• Molecular Formula: C27H20N2O4S2
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.09
• IUPAC Name: 1-[2-[2-[3-(phenylmethoxymethylamino)furo[2,3-c]pyridin-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• SMILES: O=C(O)C1(c2cc3sc(C#Cc4oc5cnccc5c4NCOCc4ccccc4)cc3s2)CC1
• InChI: InChI=1S/C27H20N2O4S2/c30-26(31)27(9-10-27)24-13-23-22(35-24)12-18(34-23)6-7-20-25(19-8-11-28-14-21(19)33-20)29-16-32-15-17-4-2-1-3-5-17/h1-5,8,11-14,29H,9-10,15-16H2,(H,30,31)
• InChIKey: OJILJUGMEZWROZ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 84.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-(phenylmethoxymethylamino)furo[2,3-c]pyridin-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[3-(phenylmethoxymethylamino)furo[2,3-c]pyridin-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 123382436) is 1-[2-[2-[3-(phenylmethoxymethylamino)furo[2,3-c]pyridin-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[3-(phenylmethoxymethylamino)furo[2,3-c]pyridin-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[2-[3-(phenylmethoxymethylamino)furo[2,3-c]pyridin-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2cc3sc(C#Cc4oc5cnccc5c4NCOCc4ccccc4)cc3s2)CC1.

What is the InChIKey of 1-[2-[2-[3-(phenylmethoxymethylamino)furo[2,3-c]pyridin-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The InChIKey is OJILJUGMEZWROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O4S2/c30-26(31)27(9-10-27)24-13-23-22(35-24)12-18(34-23)6-7-20-25(19-8-11-28-14-21(19)33-20)29-16-32-15-17-4-2-1-3-5-17/h1-5,8,11-14,29H,9-10,15-16H2,(H,30,31).

What are the key properties of 1-[2-[2-[3-(phenylmethoxymethylamino)furo[2,3-c]pyridin-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

1-[2-[2-[3-(phenylmethoxymethylamino)furo[2,3-c]pyridin-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 500.60 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[3-(phenylmethoxymethylamino)furo[2,3-c]pyridin-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123382436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).