(1R)-2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-thiochromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol

C29H31F2NO3S — CID 143827496

About (1R)-2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-thiochromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol

(1R)-2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-thiochromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol (PubChem CID 143827496) has the molecular formula C29H31F2NO3S and a molecular weight of 511.63 g/mol. Its IUPAC name is (1R)-2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-thiochromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol.

Molecular Properties

• Compound Name: (1R)-2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-thiochromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol
• PubChem CID: 143827496
• Molecular Formula: C29H31F2NO3S
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.20
• IUPAC Name: (1R)-2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-thiochromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol
• SMILES: OC(CN(Cc1ccccc1)C[C@@H](O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2S1
• InChI: InChI=1S/C29H31F2NO3S/c30-22-8-11-26-20(14-22)6-10-27(35-26)24(33)17-32(16-19-4-2-1-3-5-19)18-25(34)29-12-7-21-15-23(31)9-13-28(21)36-29/h1-5,8-9,11,13-15,24-25,27,29,33-34H,6-7,10,12,16-18H2/t24-,25?,27?,29?/m1/s1
• InChIKey: LNUJZEDOUJLDLG-HNLQYJIYSA-N
• XLogP: 4.99
• TPSA: 52.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-thiochromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol?

The IUPAC name of (1R)-2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-thiochromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol (CID 143827496) is (1R)-2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-thiochromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol.

What is the SMILES notation for (1R)-2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-thiochromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol?

The canonical SMILES for (1R)-2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-thiochromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol is OC(CN(Cc1ccccc1)C[C@@H](O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2S1.

What is the InChIKey of (1R)-2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-thiochromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol?

The InChIKey is LNUJZEDOUJLDLG-HNLQYJIYSA-N. The full InChI is InChI=1S/C29H31F2NO3S/c30-22-8-11-26-20(14-22)6-10-27(35-26)24(33)17-32(16-19-4-2-1-3-5-19)18-25(34)29-12-7-21-15-23(31)9-13-28(21)36-29/h1-5,8-9,11,13-15,24-25,27,29,33-34H,6-7,10,12,16-18H2/t24-,25?,27?,29?/m1/s1.

What are the key properties of (1R)-2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-thiochromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol?

(1R)-2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-thiochromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol has a molecular weight of 511.63 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-thiochromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol is sourced from PubChem (CID 143827496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).