7-ethyl-2-(3-hydroxypropyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid

C31H29F3N2O6S — CID 163512616

IUPAC7-ethyl-2-(3-hydroxypropyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
SMILESCCc1c(Cc2cccc3ccccc23)c(-c2cccc(C(F)(F)F)c2)c2n(c1=O)C(C(=O)O)CN(CCCO)S2(=O)=O
InChIInChI=1S/C31H29F3N2O6S/c1-2-23-25(17-20-10-5-9-19-8-3-4-13-24(19)20)27(21-11-6-12-22(16-21)31(32,33)34)29-36(28(23)38)26(30(39)40)18-35(14-7-15-37)43(29,41)42/h3-6,8-13,16,26,37H,2,7,14-15,17-18H2,1H3,(H,39,40)
InChIKeyDDYYEBPSYMUFBT-UHFFFAOYSA-N
MW614.64 g/mol
LogP4.85
Rot. Bonds8

About 7-ethyl-2-(3-hydroxypropyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid

7-ethyl-2-(3-hydroxypropyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid (PubChem CID 163512616) has the molecular formula C31H29F3N2O6S and a molecular weight of 614.64 g/mol. Its IUPAC name is 7-ethyl-2-(3-hydroxypropyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid.

Molecular Properties

Compound Name7-ethyl-2-(3-hydroxypropyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
PubChem CID163512616
Molecular FormulaC31H29F3N2O6S
Molecular Weight614.64 g/mol
Exact Mass614.17
IUPAC Name7-ethyl-2-(3-hydroxypropyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
SMILESCCc1c(Cc2cccc3ccccc23)c(-c2cccc(C(F)(F)F)c2)c2n(c1=O)C(C(=O)O)CN(CCCO)S2(=O)=O
InChIInChI=1S/C31H29F3N2O6S/c1-2-23-25(17-20-10-5-9-19-8-3-4-13-24(19)20)27(21-11-6-12-22(16-21)31(32,33)34)29-36(28(23)38)26(30(39)40)18-35(14-7-15-37)43(29,41)42/h3-6,8-13,16,26,37H,2,7,14-15,17-18H2,1H3,(H,39,40)
InChIKeyDDYYEBPSYMUFBT-UHFFFAOYSA-N
XLogP4.85
TPSA116.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.64
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-ethyl-2-(3-hydroxypropyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-(3-hydroxypropyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
The IUPAC name of 7-ethyl-2-(3-hydroxypropyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid (CID 163512616) is 7-ethyl-2-(3-hydroxypropyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid.
What is the SMILES notation for 7-ethyl-2-(3-hydroxypropyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
The canonical SMILES for 7-ethyl-2-(3-hydroxypropyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid is CCc1c(Cc2cccc3ccccc23)c(-c2cccc(C(F)(F)F)c2)c2n(c1=O)C(C(=O)O)CN(CCCO)S2(=O)=O.
What is the InChIKey of 7-ethyl-2-(3-hydroxypropyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
The InChIKey is DDYYEBPSYMUFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2O6S/c1-2-23-25(17-20-10-5-9-19-8-3-4-13-24(19)20)27(21-11-6-12-22(16-21)31(32,33)34)29-36(28(23)38)26(30(39)40)18-35(14-7-15-37)43(29,41)42/h3-6,8-13,16,26,37H,2,7,14-15,17-18H2,1H3,(H,39,40).
What are the key properties of 7-ethyl-2-(3-hydroxypropyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
7-ethyl-2-(3-hydroxypropyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid has a molecular weight of 614.64 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-(3-hydroxypropyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid is sourced from PubChem (CID 163512616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).