2-[bis(2-hydroxyethyl)amino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide

C31H31N3O6S — CID 11678629

IUPAC2-[bis(2-hydroxyethyl)amino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
SMILESO=C(CN(CCO)CCO)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIInChI=1S/C31H31N3O6S/c35-14-10-33(11-15-36)19-27(38)32-24-9-8-21(31-29(24)23-4-1-2-7-26(23)41-31)20-5-3-6-22-25(37)18-28(40-30(20)22)34-12-16-39-17-13-34/h1-9,18,35-36H,10-17,19H2,(H,32,38)
InChIKeyGCEVWEVHAVPIQF-UHFFFAOYSA-N
MW573.67 g/mol
LogP3.89
Rot. Bonds9

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

2-[bis(2-hydroxyethyl)amino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide (PubChem CID 11678629) has the molecular formula C31H31N3O6S and a molecular weight of 573.67 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
PubChem CID11678629
Molecular FormulaC31H31N3O6S
Molecular Weight573.67 g/mol
Exact Mass573.19
IUPAC Name2-[bis(2-hydroxyethyl)amino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
SMILESO=C(CN(CCO)CCO)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIInChI=1S/C31H31N3O6S/c35-14-10-33(11-15-36)19-27(38)32-24-9-8-21(31-29(24)23-4-1-2-7-26(23)41-31)20-5-3-6-22-25(37)18-28(40-30(20)22)34-12-16-39-17-13-34/h1-9,18,35-36H,10-17,19H2,(H,32,38)
InChIKeyGCEVWEVHAVPIQF-UHFFFAOYSA-N
XLogP3.89
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.67
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

KU-0060648
CID 11964036
N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-piperazin-1-ylacetamide
CID 71817378
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
CID 11628492
2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
CID 25170593
N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-[4-[2-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]acetamide
CID 25172264
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
CID 25172265
2-(4-acetylpiperazin-1-yl)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
CID 59335342
2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
CID 59335350
2-(4-methylpiperazin-1-yl)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
CID 11519784
2-morpholin-4-yl-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
CID 11584859
2-[(1-ethylpyrrolidin-2-yl)methylamino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
CID 11585185
2-(2-aminoethylamino)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
CID 11642233

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide (CID 11678629) is 2-[bis(2-hydroxyethyl)amino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide is O=C(CN(CCO)CCO)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
The InChIKey is GCEVWEVHAVPIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O6S/c35-14-10-33(11-15-36)19-27(38)32-24-9-8-21(31-29(24)23-4-1-2-7-26(23)41-31)20-5-3-6-22-25(37)18-28(40-30(20)22)34-12-16-39-17-13-34/h1-9,18,35-36H,10-17,19H2,(H,32,38).
What are the key properties of 2-[bis(2-hydroxyethyl)amino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
2-[bis(2-hydroxyethyl)amino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide has a molecular weight of 573.67 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide is sourced from PubChem (CID 11678629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).