7-[(1,1-dioxothian-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophene-2-carbonitrile

C15H13F3N2O2S3 — CID 178006298

IUPAC7-[(1,1-dioxothian-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2c(NC3CCS(=O)(=O)CC3)cccc2c1SC(F)(F)F
InChIInChI=1S/C15H13F3N2O2S3/c16-15(17,18)24-14-10-2-1-3-11(13(10)23-12(14)8-19)20-9-4-6-25(21,22)7-5-9/h1-3,9,20H,4-7H2
InChIKeyPOLAIUVHGPVOJQ-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.37
Rot. Bonds3

About 7-[(1,1-dioxothian-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophene-2-carbonitrile

7-[(1,1-dioxothian-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophene-2-carbonitrile (PubChem CID 178006298) has the molecular formula C15H13F3N2O2S3 and a molecular weight of 406.48 g/mol. Its IUPAC name is 7-[(1,1-dioxothian-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name7-[(1,1-dioxothian-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophene-2-carbonitrile
PubChem CID178006298
Molecular FormulaC15H13F3N2O2S3
Molecular Weight406.48 g/mol
Exact Mass406.01
IUPAC Name7-[(1,1-dioxothian-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2c(NC3CCS(=O)(=O)CC3)cccc2c1SC(F)(F)F
InChIInChI=1S/C15H13F3N2O2S3/c16-15(17,18)24-14-10-2-1-3-11(13(10)23-12(14)8-19)20-9-4-6-25(21,22)7-5-9/h1-3,9,20H,4-7H2
InChIKeyPOLAIUVHGPVOJQ-UHFFFAOYSA-N
XLogP4.37
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-6-[(1,1-dioxothiolan-3-yl)amino]benzonitrile
CID 114880486
2-[(1,1-dioxothian-4-yl)amino]-6-fluorobenzoic acid
CID 79522831
N-(2-chlorophenyl)-1,1-dioxothian-4-amine
CID 43511535
N-(2-nitrophenyl)-1,1-dioxothian-4-amine
CID 43615402
N-(3-chloro-2-methylphenyl)-1,1-dioxothian-4-amine
CID 43511461
2-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile
CID 107106517
2-amino-3-[(1,1-dioxothian-4-yl)amino]benzamide
CID 115544921
4-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile
CID 54937722
4-cyano-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]benzamide
CID 157048436
4-amino-5-cyano-2-[(1,1-dioxothian-4-yl)amino]thiophene-3-carboxamide
CID 103428685
4-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 176992559
1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thian-4-amine
CID 43511458

Frequently Asked Questions

What is the IUPAC name of 7-[(1,1-dioxothian-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophene-2-carbonitrile?
The IUPAC name of 7-[(1,1-dioxothian-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophene-2-carbonitrile (CID 178006298) is 7-[(1,1-dioxothian-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 7-[(1,1-dioxothian-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 7-[(1,1-dioxothian-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophene-2-carbonitrile is N#Cc1sc2c(NC3CCS(=O)(=O)CC3)cccc2c1SC(F)(F)F.
What is the InChIKey of 7-[(1,1-dioxothian-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophene-2-carbonitrile?
The InChIKey is POLAIUVHGPVOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2S3/c16-15(17,18)24-14-10-2-1-3-11(13(10)23-12(14)8-19)20-9-4-6-25(21,22)7-5-9/h1-3,9,20H,4-7H2.
What are the key properties of 7-[(1,1-dioxothian-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophene-2-carbonitrile?
7-[(1,1-dioxothian-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophene-2-carbonitrile has a molecular weight of 406.48 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1,1-dioxothian-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 178006298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).