(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

C17H15N3O5S — CID 135690652

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C17H15N3O5S/c21-13(7-20-16(23)9-3-1-2-4-10(9)17(20)24)25-8-12-18-11-5-6-26-14(11)15(22)19-12/h1-2,5-6,9-10H,3-4,7-8H2,(H,18,19,22)/t9-,10+
InChIKeyAWEMJLDDQUPVDZ-AOOOYVTPSA-N
MW373.39 g/mol
LogP0.98
Rot. Bonds4

About (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (PubChem CID 135690652) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
PubChem CID135690652
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C17H15N3O5S/c21-13(7-20-16(23)9-3-1-2-4-10(9)17(20)24)25-8-12-18-11-5-6-26-14(11)15(22)19-12/h1-2,5-6,9-10H,3-4,7-8H2,(H,18,19,22)/t9-,10+
InChIKeyAWEMJLDDQUPVDZ-AOOOYVTPSA-N
XLogP0.98
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (CID 135690652) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)OCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The InChIKey is AWEMJLDDQUPVDZ-AOOOYVTPSA-N. The full InChI is InChI=1S/C17H15N3O5S/c21-13(7-20-16(23)9-3-1-2-4-10(9)17(20)24)25-8-12-18-11-5-6-26-14(11)15(22)19-12/h1-2,5-6,9-10H,3-4,7-8H2,(H,18,19,22)/t9-,10+.
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate has a molecular weight of 373.39 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 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 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is sourced from PubChem (CID 135690652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).