5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid

C24H19F3N2O5S2 — CID 70662923

IUPAC5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid
SMILESCN1CCOc2ccc(S(=O)(=O)n3c(Cc4ccc(C(=O)O)s4)cc4cc(C(F)(F)F)ccc43)cc21
InChIInChI=1S/C24H19F3N2O5S2/c1-28-8-9-34-21-6-4-18(13-20(21)28)36(32,33)29-16(12-17-3-7-22(35-17)23(30)31)11-14-10-15(24(25,26)27)2-5-19(14)29/h2-7,10-11,13H,8-9,12H2,1H3,(H,30,31)
InChIKeyRNDAEUVRHPPLGQ-UHFFFAOYSA-N
MW536.55 g/mol
LogP5.08
Rot. Bonds5

About 5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid

5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 70662923) has the molecular formula C24H19F3N2O5S2 and a molecular weight of 536.55 g/mol. Its IUPAC name is 5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid
PubChem CID70662923
Molecular FormulaC24H19F3N2O5S2
Molecular Weight536.55 g/mol
Exact Mass536.07
IUPAC Name5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid
SMILESCN1CCOc2ccc(S(=O)(=O)n3c(Cc4ccc(C(=O)O)s4)cc4cc(C(F)(F)F)ccc43)cc21
InChIInChI=1S/C24H19F3N2O5S2/c1-28-8-9-34-21-6-4-18(13-20(21)28)36(32,33)29-16(12-17-3-7-22(35-17)23(30)31)11-14-10-15(24(25,26)27)2-5-19(14)29/h2-7,10-11,13H,8-9,12H2,1H3,(H,30,31)
InChIKeyRNDAEUVRHPPLGQ-UHFFFAOYSA-N
XLogP5.08
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid (CID 70662923) is 5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid is CN1CCOc2ccc(S(=O)(=O)n3c(Cc4ccc(C(=O)O)s4)cc4cc(C(F)(F)F)ccc43)cc21.
What is the InChIKey of 5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is RNDAEUVRHPPLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O5S2/c1-28-8-9-34-21-6-4-18(13-20(21)28)36(32,33)29-16(12-17-3-7-22(35-17)23(30)31)11-14-10-15(24(25,26)27)2-5-19(14)29/h2-7,10-11,13H,8-9,12H2,1H3,(H,30,31).
What are the key properties of 5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid?
5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 536.55 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 70662923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).