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

C16H15N3O5S2 — CID 135690744

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(benzenesulfonamido)propanoate
SMILESO=C(CCNS(=O)(=O)c1ccccc1)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C16H15N3O5S2/c20-14(6-8-17-26(22,23)11-4-2-1-3-5-11)24-10-13-18-12-7-9-25-15(12)16(21)19-13/h1-5,7,9,17H,6,8,10H2,(H,18,19,21)
InChIKeyVMRBCBGIIVRJQF-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.40
Rot. Bonds7

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

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(benzenesulfonamido)propanoate (PubChem CID 135690744) has the molecular formula C16H15N3O5S2 and a molecular weight of 393.45 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(benzenesulfonamido)propanoate
PubChem CID135690744
Molecular FormulaC16H15N3O5S2
Molecular Weight393.45 g/mol
Exact Mass393.05
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(benzenesulfonamido)propanoate
SMILESO=C(CCNS(=O)(=O)c1ccccc1)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C16H15N3O5S2/c20-14(6-8-17-26(22,23)11-4-2-1-3-5-11)24-10-13-18-12-7-9-25-15(12)16(21)19-13/h1-5,7,9,17H,6,8,10H2,(H,18,19,21)
InChIKeyVMRBCBGIIVRJQF-UHFFFAOYSA-N
XLogP1.40
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(benzenesulfonamido)propanoate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(benzenesulfonamido)propanoate (CID 135690744) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(benzenesulfonamido)propanoate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(benzenesulfonamido)propanoate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(benzenesulfonamido)propanoate is O=C(CCNS(=O)(=O)c1ccccc1)OCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(benzenesulfonamido)propanoate?
The InChIKey is VMRBCBGIIVRJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S2/c20-14(6-8-17-26(22,23)11-4-2-1-3-5-11)24-10-13-18-12-7-9-25-15(12)16(21)19-13/h1-5,7,9,17H,6,8,10H2,(H,18,19,21).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(benzenesulfonamido)propanoate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(benzenesulfonamido)propanoate has a molecular weight of 393.45 g/mol, XLogP of 1.40, 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 3-(benzenesulfonamido)propanoate is sourced from PubChem (CID 135690744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).