(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate

C22H17N3O5S2 — CID 135560742

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
SMILESO=C(OCc1nc2ccsc2c(=O)[nH]1)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H17N3O5S2/c26-21-20-18(10-12-31-20)23-19(24-21)14-30-22(27)16-6-8-17(9-7-16)25-32(28,29)13-11-15-4-2-1-3-5-15/h1-13,25H,14H2,(H,23,24,26)/b13-11+
InChIKeyQUUBTMBVJIELAJ-ACCUITESSA-N
MW467.53 g/mol
LogP3.75
Rot. Bonds7

About (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate (PubChem CID 135560742) has the molecular formula C22H17N3O5S2 and a molecular weight of 467.53 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
PubChem CID135560742
Molecular FormulaC22H17N3O5S2
Molecular Weight467.53 g/mol
Exact Mass467.06
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
SMILESO=C(OCc1nc2ccsc2c(=O)[nH]1)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H17N3O5S2/c26-21-20-18(10-12-31-20)23-19(24-21)14-30-22(27)16-6-8-17(9-7-16)25-32(28,29)13-11-15-4-2-1-3-5-15/h1-13,25H,14H2,(H,23,24,26)/b13-11+
InChIKeyQUUBTMBVJIELAJ-ACCUITESSA-N
XLogP3.75
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate with MolForge

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Related Compounds

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-butoxybenzoate
CID 135787483
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxybenzoate
CID 135787467
ethyl 4-[[4-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]benzoate
CID 24640952
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-ethoxybenzoate
CID 135787464
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 135787520
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate
CID 135690415
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 135680380
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate
CID 135690805
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 135787482
2-[[(E)-3-phenylprop-2-enyl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135680780
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate
CID 135830204
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 135697645

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate (CID 135560742) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate is O=C(OCc1nc2ccsc2c(=O)[nH]1)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The InChIKey is QUUBTMBVJIELAJ-ACCUITESSA-N. The full InChI is InChI=1S/C22H17N3O5S2/c26-21-20-18(10-12-31-20)23-19(24-21)14-30-22(27)16-6-8-17(9-7-16)25-32(28,29)13-11-15-4-2-1-3-5-15/h1-13,25H,14H2,(H,23,24,26)/b13-11+.
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate has a molecular weight of 467.53 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate is sourced from PubChem (CID 135560742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).