(2S)-2-(2,3-dichlorophenoxy)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide

C18H16Cl2FNO2S — CID 38934145

About (2S)-2-(2,3-dichlorophenoxy)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide

(2S)-2-(2,3-dichlorophenoxy)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide (PubChem CID 38934145) has the molecular formula C18H16Cl2FNO2S and a molecular weight of 400.30 g/mol. Its IUPAC name is (2S)-2-(2,3-dichlorophenoxy)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(2,3-dichlorophenoxy)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide
• PubChem CID: 38934145
• Molecular Formula: C18H16Cl2FNO2S
• Molecular Weight: 400.30 g/mol
• Exact Mass: 399.03
• IUPAC Name: (2S)-2-(2,3-dichlorophenoxy)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide
• SMILES: C[C@H](Oc1cccc(Cl)c1Cl)C(=O)N[C@H]1CCSc2ccc(F)cc21
• InChI: InChI=1S/C18H16Cl2FNO2S/c1-10(24-15-4-2-3-13(19)17(15)20)18(23)22-14-7-8-25-16-6-5-11(21)9-12(14)16/h2-6,9-10,14H,7-8H2,1H3,(H,22,23)/t10-,14-/m0/s1
• InChIKey: AQPQKUWKBABQAZ-HZMBPMFUSA-N
• XLogP: 5.25
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.30
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dichlorophenoxy)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide?

The IUPAC name of (2S)-2-(2,3-dichlorophenoxy)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide (CID 38934145) is (2S)-2-(2,3-dichlorophenoxy)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide.

What is the SMILES notation for (2S)-2-(2,3-dichlorophenoxy)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide?

The canonical SMILES for (2S)-2-(2,3-dichlorophenoxy)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide is C[C@H](Oc1cccc(Cl)c1Cl)C(=O)N[C@H]1CCSc2ccc(F)cc21.

What is the InChIKey of (2S)-2-(2,3-dichlorophenoxy)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide?

The InChIKey is AQPQKUWKBABQAZ-HZMBPMFUSA-N. The full InChI is InChI=1S/C18H16Cl2FNO2S/c1-10(24-15-4-2-3-13(19)17(15)20)18(23)22-14-7-8-25-16-6-5-11(21)9-12(14)16/h2-6,9-10,14H,7-8H2,1H3,(H,22,23)/t10-,14-/m0/s1.

What are the key properties of (2S)-2-(2,3-dichlorophenoxy)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide?

(2S)-2-(2,3-dichlorophenoxy)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide has a molecular weight of 400.30 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2,3-dichlorophenoxy)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide is sourced from PubChem (CID 38934145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).