1-[2-[(6-methoxy-3,4-dihydro-2H-thiochromen-7-yl)oxy]ethylamino]-3-(2-methylphenoxy)propan-2-ol

C22H29NO4S — CID 70512318

IUPAC1-[2-[(6-methoxy-3,4-dihydro-2H-thiochromen-7-yl)oxy]ethylamino]-3-(2-methylphenoxy)propan-2-ol
SMILESCOc1cc2c(cc1OCCNCC(O)COc1ccccc1C)SCCC2
InChIInChI=1S/C22H29NO4S/c1-16-6-3-4-8-19(16)27-15-18(24)14-23-9-10-26-21-13-22-17(7-5-11-28-22)12-20(21)25-2/h3-4,6,8,12-13,18,23-24H,5,7,9-11,14-15H2,1-2H3
InChIKeyZGEILAFLWINXHH-UHFFFAOYSA-N
MW403.54 g/mol
LogP3.45
Rot. Bonds10

About 1-[2-[(6-methoxy-3,4-dihydro-2H-thiochromen-7-yl)oxy]ethylamino]-3-(2-methylphenoxy)propan-2-ol

1-[2-[(6-methoxy-3,4-dihydro-2H-thiochromen-7-yl)oxy]ethylamino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 70512318) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is 1-[2-[(6-methoxy-3,4-dihydro-2H-thiochromen-7-yl)oxy]ethylamino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-[(6-methoxy-3,4-dihydro-2H-thiochromen-7-yl)oxy]ethylamino]-3-(2-methylphenoxy)propan-2-ol
PubChem CID70512318
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name1-[2-[(6-methoxy-3,4-dihydro-2H-thiochromen-7-yl)oxy]ethylamino]-3-(2-methylphenoxy)propan-2-ol
SMILESCOc1cc2c(cc1OCCNCC(O)COc1ccccc1C)SCCC2
InChIInChI=1S/C22H29NO4S/c1-16-6-3-4-8-19(16)27-15-18(24)14-23-9-10-26-21-13-22-17(7-5-11-28-22)12-20(21)25-2/h3-4,6,8,12-13,18,23-24H,5,7,9-11,14-15H2,1-2H3
InChIKeyZGEILAFLWINXHH-UHFFFAOYSA-N
XLogP3.45
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-methoxy-3,4-dihydro-2H-thiochromen-7-yl)oxy]ethylamino]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[2-[(6-methoxy-3,4-dihydro-2H-thiochromen-7-yl)oxy]ethylamino]-3-(2-methylphenoxy)propan-2-ol (CID 70512318) is 1-[2-[(6-methoxy-3,4-dihydro-2H-thiochromen-7-yl)oxy]ethylamino]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[2-[(6-methoxy-3,4-dihydro-2H-thiochromen-7-yl)oxy]ethylamino]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[2-[(6-methoxy-3,4-dihydro-2H-thiochromen-7-yl)oxy]ethylamino]-3-(2-methylphenoxy)propan-2-ol is COc1cc2c(cc1OCCNCC(O)COc1ccccc1C)SCCC2.
What is the InChIKey of 1-[2-[(6-methoxy-3,4-dihydro-2H-thiochromen-7-yl)oxy]ethylamino]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is ZGEILAFLWINXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-16-6-3-4-8-19(16)27-15-18(24)14-23-9-10-26-21-13-22-17(7-5-11-28-22)12-20(21)25-2/h3-4,6,8,12-13,18,23-24H,5,7,9-11,14-15H2,1-2H3.
What are the key properties of 1-[2-[(6-methoxy-3,4-dihydro-2H-thiochromen-7-yl)oxy]ethylamino]-3-(2-methylphenoxy)propan-2-ol?
1-[2-[(6-methoxy-3,4-dihydro-2H-thiochromen-7-yl)oxy]ethylamino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 403.54 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-methoxy-3,4-dihydro-2H-thiochromen-7-yl)oxy]ethylamino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 70512318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).