1-[4-[4-[6-fluoro-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C31H23FN2O4S — CID 89452048

About 1-[4-[4-[6-fluoro-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[6-fluoro-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 89452048) has the molecular formula C31H23FN2O4S and a molecular weight of 538.60 g/mol. Its IUPAC name is 1-[4-[4-[6-fluoro-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[6-fluoro-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 89452048
• Molecular Formula: C31H23FN2O4S
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.14
• IUPAC Name: 1-[4-[4-[6-fluoro-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)sc2nc(F)ccc12)OCc1ccccc1
• InChI: InChI=1S/C31H23FN2O4S/c32-25-15-14-24-26(34-30(37)38-18-19-4-2-1-3-5-19)27(39-28(24)33-25)22-8-6-20(7-9-22)21-10-12-23(13-11-21)31(16-17-31)29(35)36/h1-15H,16-18H2,(H,34,37)(H,35,36)
• InChIKey: CNOMAPNISMITAR-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-fluoro-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[6-fluoro-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 89452048) is 1-[4-[4-[6-fluoro-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[6-fluoro-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[6-fluoro-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is O=C(Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)sc2nc(F)ccc12)OCc1ccccc1.

What is the InChIKey of 1-[4-[4-[6-fluoro-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is CNOMAPNISMITAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN2O4S/c32-25-15-14-24-26(34-30(37)38-18-19-4-2-1-3-5-19)27(39-28(24)33-25)22-8-6-20(7-9-22)21-10-12-23(13-11-21)31(16-17-31)29(35)36/h1-15H,16-18H2,(H,34,37)(H,35,36).

What are the key properties of 1-[4-[4-[6-fluoro-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[6-fluoro-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 538.60 g/mol, XLogP of 7.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[6-fluoro-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 89452048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).