2-[[3-[4-(cyclohexylamino)-5,7-dioxothieno[3,2-b]pyridin-6-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide

C22H23N5O6S2 — CID 10098077

IUPAC2-[[3-[4-(cyclohexylamino)-5,7-dioxothieno[3,2-b]pyridin-6-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESNC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)c3sccc3N(NC3CCCCC3)C1=O)N2
InChIInChI=1S/C22H23N5O6S2/c23-17(28)11-33-13-6-7-14-16(10-13)35(31,32)26-21(24-14)18-19(29)20-15(8-9-34-20)27(22(18)30)25-12-4-2-1-3-5-12/h6-10,12,18,25H,1-5,11H2,(H2,23,28)(H,24,26)
InChIKeyLOMGAURHTQPZQV-UHFFFAOYSA-N
MW517.59 g/mol
LogP1.81
Rot. Bonds6

About 2-[[3-[4-(cyclohexylamino)-5,7-dioxothieno[3,2-b]pyridin-6-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide

2-[[3-[4-(cyclohexylamino)-5,7-dioxothieno[3,2-b]pyridin-6-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide (PubChem CID 10098077) has the molecular formula C22H23N5O6S2 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[[3-[4-(cyclohexylamino)-5,7-dioxothieno[3,2-b]pyridin-6-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide.

Molecular Properties

Compound Name2-[[3-[4-(cyclohexylamino)-5,7-dioxothieno[3,2-b]pyridin-6-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide
PubChem CID10098077
Molecular FormulaC22H23N5O6S2
Molecular Weight517.59 g/mol
Exact Mass517.11
IUPAC Name2-[[3-[4-(cyclohexylamino)-5,7-dioxothieno[3,2-b]pyridin-6-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESNC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)c3sccc3N(NC3CCCCC3)C1=O)N2
InChIInChI=1S/C22H23N5O6S2/c23-17(28)11-33-13-6-7-14-16(10-13)35(31,32)26-21(24-14)18-19(29)20-15(8-9-34-20)27(22(18)30)25-12-4-2-1-3-5-12/h6-10,12,18,25H,1-5,11H2,(H2,23,28)(H,24,26)
InChIKeyLOMGAURHTQPZQV-UHFFFAOYSA-N
XLogP1.81
TPSA160.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[3-[4-(cyclohexylamino)-5,7-dioxothieno[3,2-b]pyridin-6-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(cyclohexylamino)-5,7-dioxothieno[3,2-b]pyridin-6-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The IUPAC name of 2-[[3-[4-(cyclohexylamino)-5,7-dioxothieno[3,2-b]pyridin-6-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide (CID 10098077) is 2-[[3-[4-(cyclohexylamino)-5,7-dioxothieno[3,2-b]pyridin-6-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide.
What is the SMILES notation for 2-[[3-[4-(cyclohexylamino)-5,7-dioxothieno[3,2-b]pyridin-6-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The canonical SMILES for 2-[[3-[4-(cyclohexylamino)-5,7-dioxothieno[3,2-b]pyridin-6-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide is NC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)c3sccc3N(NC3CCCCC3)C1=O)N2.
What is the InChIKey of 2-[[3-[4-(cyclohexylamino)-5,7-dioxothieno[3,2-b]pyridin-6-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The InChIKey is LOMGAURHTQPZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O6S2/c23-17(28)11-33-13-6-7-14-16(10-13)35(31,32)26-21(24-14)18-19(29)20-15(8-9-34-20)27(22(18)30)25-12-4-2-1-3-5-12/h6-10,12,18,25H,1-5,11H2,(H2,23,28)(H,24,26).
What are the key properties of 2-[[3-[4-(cyclohexylamino)-5,7-dioxothieno[3,2-b]pyridin-6-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
2-[[3-[4-(cyclohexylamino)-5,7-dioxothieno[3,2-b]pyridin-6-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide has a molecular weight of 517.59 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(cyclohexylamino)-5,7-dioxothieno[3,2-b]pyridin-6-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide is sourced from PubChem (CID 10098077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).