PPQCJTKMNGECJU-RUZDIDTESA-N

Name: PPQCJTKMNGECJU-RUZDIDTESA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₅H₃₁N₃O₆S₃ — CID 135903316

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACN-[[3-[(4R)-4-(3,3-dimethylbutyl)-1-hydroxy-4-methyl-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]-N-methylmethanesulfonamide

SMILESCN(Cc1csc2c1S(=O)(=O)N=C(C1=C(O)c3ccccc3[C@@](C)(CCC(C)(C)C)C1=O)N2)S(C)(=O)=O

InChIInChI=1S/C25H31N3O6S3/c1-24(2,3)11-12-25(4)17-10-8-7-9-16(17)19(29)18(21(25)30)22-26-23-20(37(33,34)27-22)15(14-35-23)13-28(5)36(6,31)32/h7-10,14,29H,11-13H2,1-6H3,(H,26,27)/t25-/m1/s1

InChIKeyPPQCJTKMNGECJU-RUZDIDTESA-N

MW565.74 g/mol

LogP4.29

Rot. Bonds6

About PPQCJTKMNGECJU-RUZDIDTESA-N

PPQCJTKMNGECJU-RUZDIDTESA-N (PubChem CID 135903316) has the molecular formula C₂₅H₃₁N₃O₆S₃ and a molecular weight of 565.74 g/mol. Its IUPAC name is N-[[3-[(4R)-4-(3,3-dimethylbutyl)-1-hydroxy-4-methyl-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name	PPQCJTKMNGECJU-RUZDIDTESA-N
PubChem CID	135903316
Molecular Formula	C₂₅H₃₁N₃O₆S₃
Molecular Weight	565.74 g/mol
Exact Mass	565.14
IUPAC Name	N-[[3-[(4R)-4-(3,3-dimethylbutyl)-1-hydroxy-4-methyl-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]-N-methylmethanesulfonamide
SMILES	CN(Cc1csc2c1S(=O)(=O)N=C(C1=C(O)c3ccccc3[C@@](C)(CCC(C)(C)C)C1=O)N2)S(C)(=O)=O
InChI	InChI=1S/C25H31N3O6S3/c1-24(2,3)11-12-25(4)17-10-8-7-9-16(17)19(29)18(21(25)30)22-26-23-20(37(33,34)27-22)15(14-35-23)13-28(5)36(6,31)32/h7-10,14,29H,11-13H2,1-6H3,(H,26,27)/t25-/m1/s1
InChIKey	PPQCJTKMNGECJU-RUZDIDTESA-N
XLogP	4.29
TPSA	133.21 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of PPQCJTKMNGECJU-RUZDIDTESA-N?

The IUPAC name of PPQCJTKMNGECJU-RUZDIDTESA-N (CID 135903316) is N-[[3-[(4R)-4-(3,3-dimethylbutyl)-1-hydroxy-4-methyl-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]-N-methylmethanesulfonamide.

What is the SMILES notation for PPQCJTKMNGECJU-RUZDIDTESA-N?

The canonical SMILES for PPQCJTKMNGECJU-RUZDIDTESA-N is CN(Cc1csc2c1S(=O)(=O)N=C(C1=C(O)c3ccccc3[C@@](C)(CCC(C)(C)C)C1=O)N2)S(C)(=O)=O.

What is the InChIKey of PPQCJTKMNGECJU-RUZDIDTESA-N?

The InChIKey is PPQCJTKMNGECJU-RUZDIDTESA-N. The full InChI is InChI=1S/C25H31N3O6S3/c1-24(2,3)11-12-25(4)17-10-8-7-9-16(17)19(29)18(21(25)30)22-26-23-20(37(33,34)27-22)15(14-35-23)13-28(5)36(6,31)32/h7-10,14,29H,11-13H2,1-6H3,(H,26,27)/t25-/m1/s1.

What are the key properties of PPQCJTKMNGECJU-RUZDIDTESA-N?

PPQCJTKMNGECJU-RUZDIDTESA-N has a molecular weight of 565.74 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for PPQCJTKMNGECJU-RUZDIDTESA-N is sourced from PubChem (CID 135903316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 135903316 — identifiers, structure, computed properties (public domain)

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