2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide

C27H23F3N2O3S3 — CID 175269361

IUPAC2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide
SMILESC=CC(c1cccc(C(F)(F)F)c1)S(=O)(=O)CCSc1ncccc1NC(=O)Cc1cc2ccccc2s1
InChIInChI=1S/C27H23F3N2O3S3/c1-2-24(19-8-5-9-20(15-19)27(28,29)30)38(34,35)14-13-36-26-22(10-6-12-31-26)32-25(33)17-21-16-18-7-3-4-11-23(18)37-21/h2-12,15-16,24H,1,13-14,17H2,(H,32,33)
InChIKeyFMBODUUGBRXNRK-UHFFFAOYSA-N
MW576.69 g/mol
LogP6.93
Rot. Bonds10

About 2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide

2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide (PubChem CID 175269361) has the molecular formula C27H23F3N2O3S3 and a molecular weight of 576.69 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide
PubChem CID175269361
Molecular FormulaC27H23F3N2O3S3
Molecular Weight576.69 g/mol
Exact Mass576.08
IUPAC Name2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide
SMILESC=CC(c1cccc(C(F)(F)F)c1)S(=O)(=O)CCSc1ncccc1NC(=O)Cc1cc2ccccc2s1
InChIInChI=1S/C27H23F3N2O3S3/c1-2-24(19-8-5-9-20(15-19)27(28,29)30)38(34,35)14-13-36-26-22(10-6-12-31-26)32-25(33)17-21-16-18-7-3-4-11-23(18)37-21/h2-12,15-16,24H,1,13-14,17H2,(H,32,33)
InChIKeyFMBODUUGBRXNRK-UHFFFAOYSA-N
XLogP6.93
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-2-yl-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]acetamide
CID 46917585
2-(3-hydroxyphenyl)-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]acetamide
CID 46917666
N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]propanamide
CID 154077259
4-fluoro-2-hydroxy-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]benzamide
CID 46917821
N'-quinolin-8-yl-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956077
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 25222085
N-(3,3-dimethylbutyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carboxamide
CID 68729049
N-[4-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]phenyl]-1,3,4-thiadiazol-2-amine
CID 174743302
N-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 8882895
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 4177656
2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid
CID 15574688
N-(2,3-dibromophenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 67184957

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide?
The IUPAC name of 2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide (CID 175269361) is 2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide is C=CC(c1cccc(C(F)(F)F)c1)S(=O)(=O)CCSc1ncccc1NC(=O)Cc1cc2ccccc2s1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide?
The InChIKey is FMBODUUGBRXNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O3S3/c1-2-24(19-8-5-9-20(15-19)27(28,29)30)38(34,35)14-13-36-26-22(10-6-12-31-26)32-25(33)17-21-16-18-7-3-4-11-23(18)37-21/h2-12,15-16,24H,1,13-14,17H2,(H,32,33).
What are the key properties of 2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide?
2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide has a molecular weight of 576.69 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide is sourced from PubChem (CID 175269361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).