2-(4-methoxyphenyl)-7-(2,2,4-trimethyl-4-morpholin-4-ylpentoxy)chromene-4-thione

C28H35NO4S — CID 142952180

IUPAC2-(4-methoxyphenyl)-7-(2,2,4-trimethyl-4-morpholin-4-ylpentoxy)chromene-4-thione
SMILESCOc1ccc(-c2cc(=S)c3ccc(OCC(C)(C)CC(C)(C)N4CCOCC4)cc3o2)cc1
InChIInChI=1S/C28H35NO4S/c1-27(2,18-28(3,4)29-12-14-31-15-13-29)19-32-22-10-11-23-25(16-22)33-24(17-26(23)34)20-6-8-21(30-5)9-7-20/h6-11,16-17H,12-15,18-19H2,1-5H3
InChIKeyYXQJWODNUWYTGQ-UHFFFAOYSA-N
MW481.66 g/mol
LogP6.74
Rot. Bonds8

About 2-(4-methoxyphenyl)-7-(2,2,4-trimethyl-4-morpholin-4-ylpentoxy)chromene-4-thione

2-(4-methoxyphenyl)-7-(2,2,4-trimethyl-4-morpholin-4-ylpentoxy)chromene-4-thione (PubChem CID 142952180) has the molecular formula C28H35NO4S and a molecular weight of 481.66 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-7-(2,2,4-trimethyl-4-morpholin-4-ylpentoxy)chromene-4-thione.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-7-(2,2,4-trimethyl-4-morpholin-4-ylpentoxy)chromene-4-thione
PubChem CID142952180
Molecular FormulaC28H35NO4S
Molecular Weight481.66 g/mol
Exact Mass481.23
IUPAC Name2-(4-methoxyphenyl)-7-(2,2,4-trimethyl-4-morpholin-4-ylpentoxy)chromene-4-thione
SMILESCOc1ccc(-c2cc(=S)c3ccc(OCC(C)(C)CC(C)(C)N4CCOCC4)cc3o2)cc1
InChIInChI=1S/C28H35NO4S/c1-27(2,18-28(3,4)29-12-14-31-15-13-29)19-32-22-10-11-23-25(16-22)33-24(17-26(23)34)20-6-8-21(30-5)9-7-20/h6-11,16-17H,12-15,18-19H2,1-5H3
InChIKeyYXQJWODNUWYTGQ-UHFFFAOYSA-N
XLogP6.74
TPSA44.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-7-(2,2,4-trimethyl-4-morpholin-4-ylpentoxy)chromene-4-thione?
The IUPAC name of 2-(4-methoxyphenyl)-7-(2,2,4-trimethyl-4-morpholin-4-ylpentoxy)chromene-4-thione (CID 142952180) is 2-(4-methoxyphenyl)-7-(2,2,4-trimethyl-4-morpholin-4-ylpentoxy)chromene-4-thione.
What is the SMILES notation for 2-(4-methoxyphenyl)-7-(2,2,4-trimethyl-4-morpholin-4-ylpentoxy)chromene-4-thione?
The canonical SMILES for 2-(4-methoxyphenyl)-7-(2,2,4-trimethyl-4-morpholin-4-ylpentoxy)chromene-4-thione is COc1ccc(-c2cc(=S)c3ccc(OCC(C)(C)CC(C)(C)N4CCOCC4)cc3o2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-7-(2,2,4-trimethyl-4-morpholin-4-ylpentoxy)chromene-4-thione?
The InChIKey is YXQJWODNUWYTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO4S/c1-27(2,18-28(3,4)29-12-14-31-15-13-29)19-32-22-10-11-23-25(16-22)33-24(17-26(23)34)20-6-8-21(30-5)9-7-20/h6-11,16-17H,12-15,18-19H2,1-5H3.
What are the key properties of 2-(4-methoxyphenyl)-7-(2,2,4-trimethyl-4-morpholin-4-ylpentoxy)chromene-4-thione?
2-(4-methoxyphenyl)-7-(2,2,4-trimethyl-4-morpholin-4-ylpentoxy)chromene-4-thione has a molecular weight of 481.66 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-7-(2,2,4-trimethyl-4-morpholin-4-ylpentoxy)chromene-4-thione is sourced from PubChem (CID 142952180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).