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

C34H36N4O4S — CID 11585185

IUPAC2-[(1-ethylpyrrolidin-2-yl)methylamino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
SMILESCCN1CCCC1CNCC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIInChI=1S/C34H36N4O4S/c1-2-37-14-6-7-22(37)20-35-21-30(40)36-27-13-12-24(34-32(27)26-8-3-4-11-29(26)43-34)23-9-5-10-25-28(39)19-31(42-33(23)25)38-15-17-41-18-16-38/h3-5,8-13,19,22,35H,2,6-7,14-18,20-21H2,1H3,(H,36,40)
InChIKeyNTPDWLWNIDHMMF-UHFFFAOYSA-N
MW596.75 g/mol
LogP5.68
Rot. Bonds8

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

2-[(1-ethylpyrrolidin-2-yl)methylamino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide (PubChem CID 11585185) has the molecular formula C34H36N4O4S and a molecular weight of 596.75 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-2-yl)methylamino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide.

Molecular Properties

Compound Name2-[(1-ethylpyrrolidin-2-yl)methylamino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
PubChem CID11585185
Molecular FormulaC34H36N4O4S
Molecular Weight596.75 g/mol
Exact Mass596.25
IUPAC Name2-[(1-ethylpyrrolidin-2-yl)methylamino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
SMILESCCN1CCCC1CNCC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIInChI=1S/C34H36N4O4S/c1-2-37-14-6-7-22(37)20-35-21-30(40)36-27-13-12-24(34-32(27)26-8-3-4-11-29(26)43-34)23-9-5-10-25-28(39)19-31(42-33(23)25)38-15-17-41-18-16-38/h3-5,8-13,19,22,35H,2,6-7,14-18,20-21H2,1H3,(H,36,40)
InChIKeyNTPDWLWNIDHMMF-UHFFFAOYSA-N
XLogP5.68
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methylamino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
The IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methylamino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide (CID 11585185) is 2-[(1-ethylpyrrolidin-2-yl)methylamino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide.
What is the SMILES notation for 2-[(1-ethylpyrrolidin-2-yl)methylamino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
The canonical SMILES for 2-[(1-ethylpyrrolidin-2-yl)methylamino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide is CCN1CCCC1CNCC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12.
What is the InChIKey of 2-[(1-ethylpyrrolidin-2-yl)methylamino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
The InChIKey is NTPDWLWNIDHMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O4S/c1-2-37-14-6-7-22(37)20-35-21-30(40)36-27-13-12-24(34-32(27)26-8-3-4-11-29(26)43-34)23-9-5-10-25-28(39)19-31(42-33(23)25)38-15-17-41-18-16-38/h3-5,8-13,19,22,35H,2,6-7,14-18,20-21H2,1H3,(H,36,40).
What are the key properties of 2-[(1-ethylpyrrolidin-2-yl)methylamino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
2-[(1-ethylpyrrolidin-2-yl)methylamino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide has a molecular weight of 596.75 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrrolidin-2-yl)methylamino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide is sourced from PubChem (CID 11585185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).