N-(1,1-dioxothiolan-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H27F3N4O4S2 — CID 59520491

IUPACN-(1,1-dioxothiolan-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCCC2
InChIInChI=1S/C23H27F3N4O4S2/c24-23(25,26)20-14-5-1-3-7-16(14)30(29-20)11-18(31)28-22-19(15-6-2-4-8-17(15)35-22)21(32)27-13-9-10-36(33,34)12-13/h13H,1-12H2,(H,27,32)(H,28,31)
InChIKeyUWAJSSNCWUPYDS-UHFFFAOYSA-N
MW544.62 g/mol
LogP3.28
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 59520491) has the molecular formula C23H27F3N4O4S2 and a molecular weight of 544.62 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID59520491
Molecular FormulaC23H27F3N4O4S2
Molecular Weight544.62 g/mol
Exact Mass544.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCCC2
InChIInChI=1S/C23H27F3N4O4S2/c24-23(25,26)20-14-5-1-3-7-16(14)30(29-20)11-18(31)28-22-19(15-6-2-4-8-17(15)35-22)21(32)27-13-9-10-36(33,34)12-13/h13H,1-12H2,(H,27,32)(H,28,31)
InChIKeyUWAJSSNCWUPYDS-UHFFFAOYSA-N
XLogP3.28
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(1,1-dioxothiolan-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

N-(2-hydroxyethyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 52941978
N-[3-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 52945134
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19527328
N-(1,1-dioxothiolan-3-yl)-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3153558
1-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 66875115
2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40783034
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41034840
2-benzamido-N-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 17012685
2-benzamido-N-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35042694
N-cycloheptyl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19527311
N-[3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 7283109
N-(1,1-dioxothiolan-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5005445

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 59520491) is N-(1,1-dioxothiolan-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCCC2.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is UWAJSSNCWUPYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O4S2/c24-23(25,26)20-14-5-1-3-7-16(14)30(29-20)11-18(31)28-22-19(15-6-2-4-8-17(15)35-22)21(32)27-13-9-10-36(33,34)12-13/h13H,1-12H2,(H,27,32)(H,28,31).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 544.62 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 59520491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).