7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-fluoro-3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide

C26H21Cl2FN2O3S — CID 155138176

About 7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-fluoro-3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide

7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-fluoro-3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 155138176) has the molecular formula C26H21Cl2FN2O3S and a molecular weight of 531.44 g/mol. Its IUPAC name is 7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-fluoro-3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-fluoro-3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide
• PubChem CID: 155138176
• Molecular Formula: C26H21Cl2FN2O3S
• Molecular Weight: 531.44 g/mol
• Exact Mass: 530.06
• IUPAC Name: 7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-fluoro-3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide
• SMILES: CC(C)(O)c1c(C(=O)N[C@H]2CCOc3ccccc32)sc2c(-c3cc(Cl)cc(Cl)c3)c(F)cnc12
• InChI: InChI=1S/C26H21Cl2FN2O3S/c1-26(2,33)21-22-23(20(17(29)12-30-22)13-9-14(27)11-15(28)10-13)35-24(21)25(32)31-18-7-8-34-19-6-4-3-5-16(18)19/h3-6,9-12,18,33H,7-8H2,1-2H3,(H,31,32)/t18-/m0/s1
• InChIKey: DMAYRACPPJDDKT-SFHVURJKSA-N
• XLogP: 6.89
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-fluoro-3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide?

The IUPAC name of 7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-fluoro-3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide (CID 155138176) is 7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-fluoro-3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide.

What is the SMILES notation for 7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-fluoro-3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide?

The canonical SMILES for 7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-fluoro-3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide is CC(C)(O)c1c(C(=O)N[C@H]2CCOc3ccccc32)sc2c(-c3cc(Cl)cc(Cl)c3)c(F)cnc12.

What is the InChIKey of 7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-fluoro-3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide?

The InChIKey is DMAYRACPPJDDKT-SFHVURJKSA-N. The full InChI is InChI=1S/C26H21Cl2FN2O3S/c1-26(2,33)21-22-23(20(17(29)12-30-22)13-9-14(27)11-15(28)10-13)35-24(21)25(32)31-18-7-8-34-19-6-4-3-5-16(18)19/h3-6,9-12,18,33H,7-8H2,1-2H3,(H,31,32)/t18-/m0/s1.

What are the key properties of 7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-fluoro-3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide?

7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-fluoro-3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 531.44 g/mol, XLogP of 6.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-fluoro-3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 155138176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).