N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(2-oxochromen-7-yl)oxyacetamide

C22H16ClNO4S — CID 55750209

IUPACN-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(2-oxochromen-7-yl)oxyacetamide
SMILESO=C(COc1ccc2ccc(=O)oc2c1)NC(c1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C22H16ClNO4S/c23-16-7-3-15(4-8-16)22(19-2-1-11-29-19)24-20(25)13-27-17-9-5-14-6-10-21(26)28-18(14)12-17/h1-12,22H,13H2,(H,24,25)
InChIKeyKAHUIVUCVWHYHH-UHFFFAOYSA-N
MW425.89 g/mol
LogP4.79
Rot. Bonds6

About N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(2-oxochromen-7-yl)oxyacetamide

N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(2-oxochromen-7-yl)oxyacetamide (PubChem CID 55750209) has the molecular formula C22H16ClNO4S and a molecular weight of 425.89 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(2-oxochromen-7-yl)oxyacetamide
PubChem CID55750209
Molecular FormulaC22H16ClNO4S
Molecular Weight425.89 g/mol
Exact Mass425.05
IUPAC NameN-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(2-oxochromen-7-yl)oxyacetamide
SMILESO=C(COc1ccc2ccc(=O)oc2c1)NC(c1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C22H16ClNO4S/c23-16-7-3-15(4-8-16)22(19-2-1-11-29-19)24-20(25)13-27-17-9-5-14-6-10-21(26)28-18(14)12-17/h1-12,22H,13H2,(H,24,25)
InChIKeyKAHUIVUCVWHYHH-UHFFFAOYSA-N
XLogP4.79
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzhydryl-2-(2-oxochromen-7-yl)oxyacetamide
CID 2128769
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 27878401
3-(4-chlorophenyl)-4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]butanoic acid
CID 74324640
(3R)-3-(4-chlorophenyl)-4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]butanoic acid
CID 24816576
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 7565223
2-(2-oxochromen-7-yl)oxy-N-(2,4,6-trichlorophenyl)acetamide
CID 7233718
N-[(4-chlorophenyl)-phenylmethyl]-2-naphthalen-2-yloxyacetamide
CID 2944649
N-[(S)-(4-chlorophenyl)-phenylmethyl]-2-naphthalen-2-yloxyacetamide
CID 2195570
2-phenoxy-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8820676
2-(2-oxochromen-7-yl)oxy-N-(2,4,5-trichlorophenyl)acetamide
CID 7233726
N-[(2S)-butan-2-yl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 2705066
2-(3-methylphenoxy)-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 8854678

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(2-oxochromen-7-yl)oxyacetamide?
The IUPAC name of N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(2-oxochromen-7-yl)oxyacetamide (CID 55750209) is N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(2-oxochromen-7-yl)oxyacetamide.
What is the SMILES notation for N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(2-oxochromen-7-yl)oxyacetamide?
The canonical SMILES for N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(2-oxochromen-7-yl)oxyacetamide is O=C(COc1ccc2ccc(=O)oc2c1)NC(c1ccc(Cl)cc1)c1cccs1.
What is the InChIKey of N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(2-oxochromen-7-yl)oxyacetamide?
The InChIKey is KAHUIVUCVWHYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO4S/c23-16-7-3-15(4-8-16)22(19-2-1-11-29-19)24-20(25)13-27-17-9-5-14-6-10-21(26)28-18(14)12-17/h1-12,22H,13H2,(H,24,25).
What are the key properties of N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(2-oxochromen-7-yl)oxyacetamide?
N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(2-oxochromen-7-yl)oxyacetamide has a molecular weight of 425.89 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 55750209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).