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

C27H21ClN2O4S — CID 59752259

IUPAC2-chloro-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
SMILESO=C(CCl)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIInChI=1S/C27H21ClN2O4S/c28-15-23(32)29-20-9-8-17(27-25(20)19-4-1-2-7-22(19)35-27)16-5-3-6-18-21(31)14-24(34-26(16)18)30-10-12-33-13-11-30/h1-9,14H,10-13,15H2,(H,29,32)
InChIKeyOSDQVUMJADIKID-UHFFFAOYSA-N
MW505.00 g/mol
LogP5.84
Rot. Bonds4

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

2-chloro-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide (PubChem CID 59752259) has the molecular formula C27H21ClN2O4S and a molecular weight of 505.00 g/mol. Its IUPAC name is 2-chloro-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
PubChem CID59752259
Molecular FormulaC27H21ClN2O4S
Molecular Weight505.00 g/mol
Exact Mass504.09
IUPAC Name2-chloro-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
SMILESO=C(CCl)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIInChI=1S/C27H21ClN2O4S/c28-15-23(32)29-20-9-8-17(27-25(20)19-4-1-2-7-22(19)35-27)16-5-3-6-18-21(31)14-24(34-26(16)18)30-10-12-33-13-11-30/h1-9,14H,10-13,15H2,(H,29,32)
InChIKeyOSDQVUMJADIKID-UHFFFAOYSA-N
XLogP5.84
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.00
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethylamino)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
CID 71817380
N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-3-(3-morpholin-4-ylpropylamino)propanamide
CID 71819014
3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide
CID 71819013
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide
CID 71818872
3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide
CID 71818726
2-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]oxyacetic acid
CID 59752265
4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophene-1-diazonium
CID 58285123
8-(9-hydroxydibenzothiophen-4-yl)-2-morpholin-4-ylchromen-4-one
CID 54757264
3-(dimethylamino)-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]propanamide
CID 68761027
8-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one
CID 25169995
2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide
CID 68761995
8-(6-chlorodibenzothiophen-4-yl)-2-morpholin-4-ylchromen-4-one
CID 54757263

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
The IUPAC name of 2-chloro-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide (CID 59752259) is 2-chloro-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
The canonical SMILES for 2-chloro-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide is O=C(CCl)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12.
What is the InChIKey of 2-chloro-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
The InChIKey is OSDQVUMJADIKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O4S/c28-15-23(32)29-20-9-8-17(27-25(20)19-4-1-2-7-22(19)35-27)16-5-3-6-18-21(31)14-24(34-26(16)18)30-10-12-33-13-11-30/h1-9,14H,10-13,15H2,(H,29,32).
What are the key properties of 2-chloro-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
2-chloro-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide has a molecular weight of 505.00 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide is sourced from PubChem (CID 59752259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).