4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide

C22H21N5O7S2 — CID 18753553

IUPAC4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide
SMILESCN(C(CCn1c(=O)[nH]c2ccsc2c1=O)C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C22H21N5O7S2/c1-26(36(32,33)16-4-2-14(3-5-16)34-15-6-10-23-11-7-15)18(20(28)25-31)8-12-27-21(29)19-17(9-13-35-19)24-22(27)30/h2-7,9-11,13,18,31H,8,12H2,1H3,(H,24,30)(H,25,28)
InChIKeyUSJLODXAUPFUFQ-UHFFFAOYSA-N
MW531.57 g/mol
LogP1.52
Rot. Bonds9

About 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide

4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide (PubChem CID 18753553) has the molecular formula C22H21N5O7S2 and a molecular weight of 531.57 g/mol. Its IUPAC name is 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide.

Molecular Properties

Compound Name4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide
PubChem CID18753553
Molecular FormulaC22H21N5O7S2
Molecular Weight531.57 g/mol
Exact Mass531.09
IUPAC Name4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide
SMILESCN(C(CCn1c(=O)[nH]c2ccsc2c1=O)C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C22H21N5O7S2/c1-26(36(32,33)16-4-2-14(3-5-16)34-15-6-10-23-11-7-15)18(20(28)25-31)8-12-27-21(29)19-17(9-13-35-19)24-22(27)30/h2-7,9-11,13,18,31H,8,12H2,1H3,(H,24,30)(H,25,28)
InChIKeyUSJLODXAUPFUFQ-UHFFFAOYSA-N
XLogP1.52
TPSA163.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide?
The IUPAC name of 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide (CID 18753553) is 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide.
What is the SMILES notation for 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide?
The canonical SMILES for 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide is CN(C(CCn1c(=O)[nH]c2ccsc2c1=O)C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1.
What is the InChIKey of 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide?
The InChIKey is USJLODXAUPFUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O7S2/c1-26(36(32,33)16-4-2-14(3-5-16)34-15-6-10-23-11-7-15)18(20(28)25-31)8-12-27-21(29)19-17(9-13-35-19)24-22(27)30/h2-7,9-11,13,18,31H,8,12H2,1H3,(H,24,30)(H,25,28).
What are the key properties of 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide?
4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide has a molecular weight of 531.57 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide is sourced from PubChem (CID 18753553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).