7-(2-chloro-4-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-fluoropropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide

C25H21ClFN3O2S — CID 155135571

About 7-(2-chloro-4-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-fluoropropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide

7-(2-chloro-4-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-fluoropropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 155135571) has the molecular formula C25H21ClFN3O2S and a molecular weight of 481.98 g/mol. Its IUPAC name is 7-(2-chloro-4-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-fluoropropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 7-(2-chloro-4-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-fluoropropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide
• PubChem CID: 155135571
• Molecular Formula: C25H21ClFN3O2S
• Molecular Weight: 481.98 g/mol
• Exact Mass: 481.10
• IUPAC Name: 7-(2-chloro-4-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-fluoropropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide
• SMILES: CC(C)(F)c1c(C(=O)N[C@H]2CCOc3ccccc32)sc2c(-c3ccnc(Cl)c3)ccnc12
• InChI: InChI=1S/C25H21ClFN3O2S/c1-25(2,27)20-21-22(15(8-11-29-21)14-7-10-28-19(26)13-14)33-23(20)24(31)30-17-9-12-32-18-6-4-3-5-16(17)18/h3-8,10-11,13,17H,9,12H2,1-2H3,(H,30,31)/t17-/m0/s1
• InChIKey: FIWJIYMZOQFHQX-KRWDZBQOSA-N
• XLogP: 6.47
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.98
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
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 7-(2-chloro-4-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-fluoropropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide?

The IUPAC name of 7-(2-chloro-4-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-fluoropropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide (CID 155135571) is 7-(2-chloro-4-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-fluoropropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide.

What is the SMILES notation for 7-(2-chloro-4-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-fluoropropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide?

The canonical SMILES for 7-(2-chloro-4-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-fluoropropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide is CC(C)(F)c1c(C(=O)N[C@H]2CCOc3ccccc32)sc2c(-c3ccnc(Cl)c3)ccnc12.

What is the InChIKey of 7-(2-chloro-4-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-fluoropropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide?

The InChIKey is FIWJIYMZOQFHQX-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H21ClFN3O2S/c1-25(2,27)20-21-22(15(8-11-29-21)14-7-10-28-19(26)13-14)33-23(20)24(31)30-17-9-12-32-18-6-4-3-5-16(17)18/h3-8,10-11,13,17H,9,12H2,1-2H3,(H,30,31)/t17-/m0/s1.

What are the key properties of 7-(2-chloro-4-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-fluoropropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide?

7-(2-chloro-4-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-fluoropropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 481.98 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-chloro-4-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-fluoropropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 155135571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).