2-(2-hydroxyethylamino)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide

C29H27N3O5S — CID 71817380

IUPAC2-(2-hydroxyethylamino)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
SMILESO=C(CNCCO)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIInChI=1S/C29H27N3O5S/c33-13-10-30-17-25(35)31-22-9-8-19(29-27(22)21-4-1-2-7-24(21)38-29)18-5-3-6-20-23(34)16-26(37-28(18)20)32-11-14-36-15-12-32/h1-9,16,30,33H,10-15,17H2,(H,31,35)
InChIKeyJKKCYAWXNTVDDW-UHFFFAOYSA-N
MW529.62 g/mol
LogP4.18
Rot. Bonds7

About 2-(2-hydroxyethylamino)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide

2-(2-hydroxyethylamino)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide (PubChem CID 71817380) has the molecular formula C29H27N3O5S and a molecular weight of 529.62 g/mol. Its IUPAC name is 2-(2-hydroxyethylamino)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide.

Molecular Properties

Compound Name2-(2-hydroxyethylamino)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
PubChem CID71817380
Molecular FormulaC29H27N3O5S
Molecular Weight529.62 g/mol
Exact Mass529.17
IUPAC Name2-(2-hydroxyethylamino)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
SMILESO=C(CNCCO)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIInChI=1S/C29H27N3O5S/c33-13-10-30-17-25(35)31-22-9-8-19(29-27(22)21-4-1-2-7-24(21)38-29)18-5-3-6-20-23(34)16-26(37-28(18)20)32-11-14-36-15-12-32/h1-9,16,30,33H,10-15,17H2,(H,31,35)
InChIKeyJKKCYAWXNTVDDW-UHFFFAOYSA-N
XLogP4.18
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-(2-hydroxyethylamino)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
The IUPAC name of 2-(2-hydroxyethylamino)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide (CID 71817380) is 2-(2-hydroxyethylamino)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide.
What is the SMILES notation for 2-(2-hydroxyethylamino)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
The canonical SMILES for 2-(2-hydroxyethylamino)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide is O=C(CNCCO)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12.
What is the InChIKey of 2-(2-hydroxyethylamino)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
The InChIKey is JKKCYAWXNTVDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5S/c33-13-10-30-17-25(35)31-22-9-8-19(29-27(22)21-4-1-2-7-24(21)38-29)18-5-3-6-20-23(34)16-26(37-28(18)20)32-11-14-36-15-12-32/h1-9,16,30,33H,10-15,17H2,(H,31,35).
What are the key properties of 2-(2-hydroxyethylamino)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
2-(2-hydroxyethylamino)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide has a molecular weight of 529.62 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylamino)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide is sourced from PubChem (CID 71817380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).