(4R)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione

C22H24N2O5S2 — CID 91405119

IUPAC(4R)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione
SMILESCC(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CO)csc3N2)C(=O)c2ccccc21
InChIInChI=1S/C22H24N2O5S2/c1-12(2)8-9-22(3)15-7-5-4-6-14(15)17(26)16(19(22)27)20-23-21-18(31(28,29)24-20)13(10-25)11-30-21/h4-7,11-12,16,25H,8-10H2,1-3H3,(H,23,24)/t16?,22-/m1/s1
InChIKeySMBHVWOFYNPQSM-VXNXSFHZSA-N
MW460.58 g/mol
LogP3.53
Rot. Bonds5

About (4R)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione

(4R)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione (PubChem CID 91405119) has the molecular formula C22H24N2O5S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (4R)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione.

Molecular Properties

Compound Name(4R)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione
PubChem CID91405119
Molecular FormulaC22H24N2O5S2
Molecular Weight460.58 g/mol
Exact Mass460.11
IUPAC Name(4R)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione
SMILESCC(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CO)csc3N2)C(=O)c2ccccc21
InChIInChI=1S/C22H24N2O5S2/c1-12(2)8-9-22(3)15-7-5-4-6-14(15)17(26)16(19(22)27)20-23-21-18(31(28,29)24-20)13(10-25)11-30-21/h4-7,11-12,16,25H,8-10H2,1-3H3,(H,23,24)/t16?,22-/m1/s1
InChIKeySMBHVWOFYNPQSM-VXNXSFHZSA-N
XLogP3.53
TPSA112.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4R)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione?
The IUPAC name of (4R)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione (CID 91405119) is (4R)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione.
What is the SMILES notation for (4R)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione?
The canonical SMILES for (4R)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione is CC(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CO)csc3N2)C(=O)c2ccccc21.
What is the InChIKey of (4R)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione?
The InChIKey is SMBHVWOFYNPQSM-VXNXSFHZSA-N. The full InChI is InChI=1S/C22H24N2O5S2/c1-12(2)8-9-22(3)15-7-5-4-6-14(15)17(26)16(19(22)27)20-23-21-18(31(28,29)24-20)13(10-25)11-30-21/h4-7,11-12,16,25H,8-10H2,1-3H3,(H,23,24)/t16?,22-/m1/s1.
What are the key properties of (4R)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione?
(4R)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione has a molecular weight of 460.58 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione is sourced from PubChem (CID 91405119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).