1-[2-[4-[(3R,4S)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]sulfanylethyl]pyrrolidine

C28H31NO2S — CID 102510804

About 1-[2-[4-[(3R,4S)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]sulfanylethyl]pyrrolidine

1-[2-[4-[(3R,4S)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]sulfanylethyl]pyrrolidine (PubChem CID 102510804) has the molecular formula C28H31NO2S and a molecular weight of 445.63 g/mol. Its IUPAC name is 1-[2-[4-[(3R,4S)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]sulfanylethyl]pyrrolidine.

Molecular Properties

• Compound Name: 1-[2-[4-[(3R,4S)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]sulfanylethyl]pyrrolidine
• PubChem CID: 102510804
• Molecular Formula: C28H31NO2S
• Molecular Weight: 445.63 g/mol
• Exact Mass: 445.21
• IUPAC Name: 1-[2-[4-[(3R,4S)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]sulfanylethyl]pyrrolidine
• SMILES: COc1ccc2c(c1)OC[C@@H](c1ccccc1)[C@H]2c1ccc(SCCN2CCCC2)cc1
• InChI: InChI=1S/C28H31NO2S/c1-30-23-11-14-25-27(19-23)31-20-26(21-7-3-2-4-8-21)28(25)22-9-12-24(13-10-22)32-18-17-29-15-5-6-16-29/h2-4,7-14,19,26,28H,5-6,15-18,20H2,1H3/t26-,28-/m0/s1
• InChIKey: CCBHKVRPXICYFH-XCZPVHLTSA-N
• XLogP: 6.19
• TPSA: 21.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.63
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(3R,4S)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]sulfanylethyl]pyrrolidine?

The IUPAC name of 1-[2-[4-[(3R,4S)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]sulfanylethyl]pyrrolidine (CID 102510804) is 1-[2-[4-[(3R,4S)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]sulfanylethyl]pyrrolidine.

What is the SMILES notation for 1-[2-[4-[(3R,4S)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]sulfanylethyl]pyrrolidine?

The canonical SMILES for 1-[2-[4-[(3R,4S)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]sulfanylethyl]pyrrolidine is COc1ccc2c(c1)OC[C@@H](c1ccccc1)[C@H]2c1ccc(SCCN2CCCC2)cc1.

What is the InChIKey of 1-[2-[4-[(3R,4S)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]sulfanylethyl]pyrrolidine?

The InChIKey is CCBHKVRPXICYFH-XCZPVHLTSA-N. The full InChI is InChI=1S/C28H31NO2S/c1-30-23-11-14-25-27(19-23)31-20-26(21-7-3-2-4-8-21)28(25)22-9-12-24(13-10-22)32-18-17-29-15-5-6-16-29/h2-4,7-14,19,26,28H,5-6,15-18,20H2,1H3/t26-,28-/m0/s1.

What are the key properties of 1-[2-[4-[(3R,4S)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]sulfanylethyl]pyrrolidine?

1-[2-[4-[(3R,4S)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]sulfanylethyl]pyrrolidine has a molecular weight of 445.63 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[(3R,4S)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]sulfanylethyl]pyrrolidine is sourced from PubChem (CID 102510804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).