2-morpholin-4-ylbenzo[h]chromene-4-thione;2-morpholin-4-ylbenzo[h]chromen-4-one

C34H30N2O5S — CID 143744356

IUPAC2-morpholin-4-ylbenzo[h]chromene-4-thione;2-morpholin-4-ylbenzo[h]chromen-4-one
SMILESO=c1cc(N2CCOCC2)oc2c1ccc1ccccc12.S=c1cc(N2CCOCC2)oc2c1ccc1ccccc12
InChIInChI=1S/C17H15NO3.C17H15NO2S/c19-15-11-16(18-7-9-20-10-8-18)21-17-13-4-2-1-3-12(13)5-6-14(15)17;21-15-11-16(18-7-9-19-10-8-18)20-17-13-4-2-1-3-12(13)5-6-14(15)17/h2*1-6,11H,7-10H2
InChIKeyNZKYDZQULRZGOB-UHFFFAOYSA-N
MW578.69 g/mol
LogP6.93
Rot. Bonds2

About 2-morpholin-4-ylbenzo[h]chromene-4-thione;2-morpholin-4-ylbenzo[h]chromen-4-one

2-morpholin-4-ylbenzo[h]chromene-4-thione;2-morpholin-4-ylbenzo[h]chromen-4-one (PubChem CID 143744356) has the molecular formula C34H30N2O5S and a molecular weight of 578.69 g/mol. Its IUPAC name is 2-morpholin-4-ylbenzo[h]chromene-4-thione;2-morpholin-4-ylbenzo[h]chromen-4-one.

Molecular Properties

Compound Name2-morpholin-4-ylbenzo[h]chromene-4-thione;2-morpholin-4-ylbenzo[h]chromen-4-one
PubChem CID143744356
Molecular FormulaC34H30N2O5S
Molecular Weight578.69 g/mol
Exact Mass578.19
IUPAC Name2-morpholin-4-ylbenzo[h]chromene-4-thione;2-morpholin-4-ylbenzo[h]chromen-4-one
SMILESO=c1cc(N2CCOCC2)oc2c1ccc1ccccc12.S=c1cc(N2CCOCC2)oc2c1ccc1ccccc12
InChIInChI=1S/C17H15NO3.C17H15NO2S/c19-15-11-16(18-7-9-20-10-8-18)21-17-13-4-2-1-3-12(13)5-6-14(15)17;21-15-11-16(18-7-9-19-10-8-18)20-17-13-4-2-1-3-12(13)5-6-14(15)17/h2*1-6,11H,7-10H2
InChIKeyNZKYDZQULRZGOB-UHFFFAOYSA-N
XLogP6.93
TPSA68.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.69
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(1,4-oxazepan-4-yl)benzo[h]chromen-4-one
CID 11208656
8-methyl-2-morpholin-4-ylchromen-4-one
CID 10083230
2-morpholin-4-yl-8-phenylchromen-4-one
CID 3973
2-(3-hydroxypyrrolidin-1-yl)benzo[h]chromen-4-one
CID 11312053
8-(2-methylphenyl)-2-morpholin-4-ylchromen-4-one
CID 23586698
8-methyl-2-morpholin-4-yl-7-phenylchromen-4-one
CID 21460270
8-(3-hydroxyphenyl)-2-morpholin-4-ylchromen-4-one
CID 11609490
8-(4-hydroxyphenyl)-2-morpholin-4-ylchromen-4-one
CID 11652716
2-morpholin-4-yl-8-(4-phenylmethoxyphenyl)chromen-4-one
CID 11697295
2-morpholin-4-yl-8-(3-thiophen-2-ylphenyl)chromen-4-one
CID 25211673
8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-morpholin-4-ylchromen-4-one
CID 166450920
8-butyl-2-morpholin-4-yl-7-phenylmethoxychromen-4-one
CID 21460068

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylbenzo[h]chromene-4-thione;2-morpholin-4-ylbenzo[h]chromen-4-one?
The IUPAC name of 2-morpholin-4-ylbenzo[h]chromene-4-thione;2-morpholin-4-ylbenzo[h]chromen-4-one (CID 143744356) is 2-morpholin-4-ylbenzo[h]chromene-4-thione;2-morpholin-4-ylbenzo[h]chromen-4-one.
What is the SMILES notation for 2-morpholin-4-ylbenzo[h]chromene-4-thione;2-morpholin-4-ylbenzo[h]chromen-4-one?
The canonical SMILES for 2-morpholin-4-ylbenzo[h]chromene-4-thione;2-morpholin-4-ylbenzo[h]chromen-4-one is O=c1cc(N2CCOCC2)oc2c1ccc1ccccc12.S=c1cc(N2CCOCC2)oc2c1ccc1ccccc12.
What is the InChIKey of 2-morpholin-4-ylbenzo[h]chromene-4-thione;2-morpholin-4-ylbenzo[h]chromen-4-one?
The InChIKey is NZKYDZQULRZGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3.C17H15NO2S/c19-15-11-16(18-7-9-20-10-8-18)21-17-13-4-2-1-3-12(13)5-6-14(15)17;21-15-11-16(18-7-9-19-10-8-18)20-17-13-4-2-1-3-12(13)5-6-14(15)17/h2*1-6,11H,7-10H2.
What are the key properties of 2-morpholin-4-ylbenzo[h]chromene-4-thione;2-morpholin-4-ylbenzo[h]chromen-4-one?
2-morpholin-4-ylbenzo[h]chromene-4-thione;2-morpholin-4-ylbenzo[h]chromen-4-one has a molecular weight of 578.69 g/mol, XLogP of 6.93, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylbenzo[h]chromene-4-thione;2-morpholin-4-ylbenzo[h]chromen-4-one is sourced from PubChem (CID 143744356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).