N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide

C23H18FNO4S — CID 27878401

IUPACN-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
SMILESCc1cc(=O)oc2cc(OCC(=O)N[C@H](c3ccc(F)cc3)c3cccs3)ccc12
InChIInChI=1S/C23H18FNO4S/c1-14-11-22(27)29-19-12-17(8-9-18(14)19)28-13-21(26)25-23(20-3-2-10-30-20)15-4-6-16(24)7-5-15/h2-12,23H,13H2,1H3,(H,25,26)/t23-/m1/s1
InChIKeyMLOBCDBSEDKLBN-HSZRJFAPSA-N
MW423.47 g/mol
LogP4.59
Rot. Bonds6

About N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide

N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide (PubChem CID 27878401) has the molecular formula C23H18FNO4S and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
PubChem CID27878401
Molecular FormulaC23H18FNO4S
Molecular Weight423.47 g/mol
Exact Mass423.09
IUPAC NameN-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
SMILESCc1cc(=O)oc2cc(OCC(=O)N[C@H](c3ccc(F)cc3)c3cccs3)ccc12
InChIInChI=1S/C23H18FNO4S/c1-14-11-22(27)29-19-12-17(8-9-18(14)19)28-13-21(26)25-23(20-3-2-10-30-20)15-4-6-16(24)7-5-15/h2-12,23H,13H2,1H3,(H,25,26)/t23-/m1/s1
InChIKeyMLOBCDBSEDKLBN-HSZRJFAPSA-N
XLogP4.59
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.59
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-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-methylphenoxy)acetamide
CID 17492974
2-(3,5-dimethylphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41442393
N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 55750209
N-[1-(3,4-dichlorophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 42900895
2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 3782124
N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanamide
CID 4246306
N-[1-(4-bromophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16548257
N-(4-fluorophenyl)-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]acetamide
CID 7967934
7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 788625
N-[(2S)-5-methylhexan-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 7688955
2-(3-methylphenoxy)-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 8854678
N-(2-fluorophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 863920

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The IUPAC name of N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide (CID 27878401) is N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide.
What is the SMILES notation for N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The canonical SMILES for N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide is Cc1cc(=O)oc2cc(OCC(=O)N[C@H](c3ccc(F)cc3)c3cccs3)ccc12.
What is the InChIKey of N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The InChIKey is MLOBCDBSEDKLBN-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H18FNO4S/c1-14-11-22(27)29-19-12-17(8-9-18(14)19)28-13-21(26)25-23(20-3-2-10-30-20)15-4-6-16(24)7-5-15/h2-12,23H,13H2,1H3,(H,25,26)/t23-/m1/s1.
What are the key properties of N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide has a molecular weight of 423.47 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 27878401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).