(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-morpholin-4-ylsulfonylbenzoate

C18H17N3O6S2 — CID 135697665

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1nc2ccsc2c(=O)[nH]1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H17N3O6S2/c22-17-16-14(4-9-28-16)19-15(20-17)11-27-18(23)12-2-1-3-13(10-12)29(24,25)21-5-7-26-8-6-21/h1-4,9-10H,5-8,11H2,(H,19,20,22)
InChIKeyPWGRKAHKFWQADY-UHFFFAOYSA-N
MW435.48 g/mol
LogP1.36
Rot. Bonds5

About (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-morpholin-4-ylsulfonylbenzoate

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 135697665) has the molecular formula C18H17N3O6S2 and a molecular weight of 435.48 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
PubChem CID135697665
Molecular FormulaC18H17N3O6S2
Molecular Weight435.48 g/mol
Exact Mass435.06
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1nc2ccsc2c(=O)[nH]1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H17N3O6S2/c22-17-16-14(4-9-28-16)19-15(20-17)11-27-18(23)12-2-1-3-13(10-12)29(24,25)21-5-7-26-8-6-21/h1-4,9-10H,5-8,11H2,(H,19,20,22)
InChIKeyPWGRKAHKFWQADY-UHFFFAOYSA-N
XLogP1.36
TPSA118.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-morpholin-4-ylsulfonylbenzoate (CID 135697665) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-morpholin-4-ylsulfonylbenzoate is O=C(OCc1nc2ccsc2c(=O)[nH]1)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is PWGRKAHKFWQADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S2/c22-17-16-14(4-9-28-16)19-15(20-17)11-27-18(23)12-2-1-3-13(10-12)29(24,25)21-5-7-26-8-6-21/h1-4,9-10H,5-8,11H2,(H,19,20,22).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-morpholin-4-ylsulfonylbenzoate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 435.48 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 135697665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).