N-[2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]chromen-7-yl]acetamide

C18H13F3N2O3S — CID 46813124

IUPACN-[2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]chromen-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(CSc3ccc(C(F)(F)F)cn3)cc(=O)oc2c1
InChIInChI=1S/C18H13F3N2O3S/c1-10(24)23-13-3-4-14-11(6-17(25)26-15(14)7-13)9-27-16-5-2-12(8-22-16)18(19,20)21/h2-8H,9H2,1H3,(H,23,24)
InChIKeyJVMDPOKSJVMEOV-UHFFFAOYSA-N
MW394.37 g/mol
LogP4.46
Rot. Bonds4

About N-[2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]chromen-7-yl]acetamide

N-[2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]chromen-7-yl]acetamide (PubChem CID 46813124) has the molecular formula C18H13F3N2O3S and a molecular weight of 394.37 g/mol. Its IUPAC name is N-[2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]chromen-7-yl]acetamide.

Molecular Properties

Compound NameN-[2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]chromen-7-yl]acetamide
PubChem CID46813124
Molecular FormulaC18H13F3N2O3S
Molecular Weight394.37 g/mol
Exact Mass394.06
IUPAC NameN-[2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]chromen-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(CSc3ccc(C(F)(F)F)cn3)cc(=O)oc2c1
InChIInChI=1S/C18H13F3N2O3S/c1-10(24)23-13-3-4-14-11(6-17(25)26-15(14)7-13)9-27-16-5-2-12(8-22-16)18(19,20)21/h2-8H,9H2,1H3,(H,23,24)
InChIKeyJVMDPOKSJVMEOV-UHFFFAOYSA-N
XLogP4.46
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.46
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-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16534016
N-[4-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 42902759
N-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16500025
(4-acetamidophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 51182392
N-[4-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16580552
N-[4-[[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16532498
N-methyl-2-[4-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]phenyl]acetamide
CID 134004407
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 42920985
ethyl N-[4-[(4-ethoxyphenyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 26990190
N-[4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16576021
N-[4-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 93233790
N-[2-oxo-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-7-yl]acetamide
CID 16570793

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]chromen-7-yl]acetamide?
The IUPAC name of N-[2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]chromen-7-yl]acetamide (CID 46813124) is N-[2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]chromen-7-yl]acetamide.
What is the SMILES notation for N-[2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]chromen-7-yl]acetamide?
The canonical SMILES for N-[2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]chromen-7-yl]acetamide is CC(=O)Nc1ccc2c(CSc3ccc(C(F)(F)F)cn3)cc(=O)oc2c1.
What is the InChIKey of N-[2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]chromen-7-yl]acetamide?
The InChIKey is JVMDPOKSJVMEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3S/c1-10(24)23-13-3-4-14-11(6-17(25)26-15(14)7-13)9-27-16-5-2-12(8-22-16)18(19,20)21/h2-8H,9H2,1H3,(H,23,24).
What are the key properties of N-[2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]chromen-7-yl]acetamide?
N-[2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]chromen-7-yl]acetamide has a molecular weight of 394.37 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]chromen-7-yl]acetamide is sourced from PubChem (CID 46813124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).