(3S)-7-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

C14H16F3NO3S — CID 95050077

IUPAC(3S)-7-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1ccc2c(c1)OC[C@@H](C(=O)NCCSC(F)(F)F)C2
InChIInChI=1S/C14H16F3NO3S/c1-20-11-3-2-9-6-10(8-21-12(9)7-11)13(19)18-4-5-22-14(15,16)17/h2-3,7,10H,4-6,8H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyVJANWIKYOFOWAR-JTQLQIEISA-N
MW335.35 g/mol
LogP2.62
Rot. Bonds5

About (3S)-7-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-7-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 95050077) has the molecular formula C14H16F3NO3S and a molecular weight of 335.35 g/mol. Its IUPAC name is (3S)-7-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-7-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID95050077
Molecular FormulaC14H16F3NO3S
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC Name(3S)-7-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1ccc2c(c1)OC[C@@H](C(=O)NCCSC(F)(F)F)C2
InChIInChI=1S/C14H16F3NO3S/c1-20-11-3-2-9-6-10(8-21-12(9)7-11)13(19)18-4-5-22-14(15,16)17/h2-3,7,10H,4-6,8H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyVJANWIKYOFOWAR-JTQLQIEISA-N
XLogP2.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]acetate
CID 49192126
(3S)-N-[2-(4-fluorophenoxy)ethyl]-7-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 95050059
7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 49193904
7-methoxy-N-[3-[2-methoxyethyl(methyl)amino]propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 49194606
6-methoxy-N-propyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578230
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-7-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 72901030
(3S)-7-methoxy-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97124753
7-methoxy-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 72885940
(3S)-N-[(2R)-2-hydroxy-2-phenylethyl]-7-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 94823597
(3S)-N-[(2S)-2-hydroxy-2-phenylethyl]-7-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 94823599
3-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]propanoic acid
CID 119350891
(3S)-7-methoxy-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97134116

Frequently Asked Questions

What is the IUPAC name of (3S)-7-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-7-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 95050077) is (3S)-7-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-7-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-7-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is COc1ccc2c(c1)OC[C@@H](C(=O)NCCSC(F)(F)F)C2.
What is the InChIKey of (3S)-7-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is VJANWIKYOFOWAR-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16F3NO3S/c1-20-11-3-2-9-6-10(8-21-12(9)7-11)13(19)18-4-5-22-14(15,16)17/h2-3,7,10H,4-6,8H2,1H3,(H,18,19)/t10-/m0/s1.
What are the key properties of (3S)-7-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-7-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 335.35 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 95050077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).