tert-butyl 2-[6-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-2-methylthieno[2,3-d]pyrimidin-4-yl]sulfanylacetate

C24H21N3O4S2 — CID 177118731

IUPACtert-butyl 2-[6-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-2-methylthieno[2,3-d]pyrimidin-4-yl]sulfanylacetate
SMILESCc1nc(SCC(=O)OC(C)(C)C)c2cc(C#CCN3C(=O)c4ccccc4C3=O)sc2n1
InChIInChI=1S/C24H21N3O4S2/c1-14-25-20(32-13-19(28)31-24(2,3)4)18-12-15(33-21(18)26-14)8-7-11-27-22(29)16-9-5-6-10-17(16)23(27)30/h5-6,9-10,12H,11,13H2,1-4H3
InChIKeyMMGQPRBQUODBPY-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl 2-[6-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-2-methylthieno[2,3-d]pyrimidin-4-yl]sulfanylacetate

tert-butyl 2-[6-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-2-methylthieno[2,3-d]pyrimidin-4-yl]sulfanylacetate (PubChem CID 177118731) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is tert-butyl 2-[6-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-2-methylthieno[2,3-d]pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-2-methylthieno[2,3-d]pyrimidin-4-yl]sulfanylacetate
PubChem CID177118731
Molecular FormulaC24H21N3O4S2
Molecular Weight479.58 g/mol
Exact Mass479.10
IUPAC Nametert-butyl 2-[6-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-2-methylthieno[2,3-d]pyrimidin-4-yl]sulfanylacetate
SMILESCc1nc(SCC(=O)OC(C)(C)C)c2cc(C#CCN3C(=O)c4ccccc4C3=O)sc2n1
InChIInChI=1S/C24H21N3O4S2/c1-14-25-20(32-13-19(28)31-24(2,3)4)18-12-15(33-21(18)26-14)8-7-11-27-22(29)16-9-5-6-10-17(16)23(27)30/h5-6,9-10,12H,11,13H2,1-4H3
InChIKeyMMGQPRBQUODBPY-UHFFFAOYSA-N
XLogP4.08
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-2-methylthieno[2,3-d]pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[6-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-2-methylthieno[2,3-d]pyrimidin-4-yl]sulfanylacetate (CID 177118731) is tert-butyl 2-[6-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-2-methylthieno[2,3-d]pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[6-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-2-methylthieno[2,3-d]pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[6-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-2-methylthieno[2,3-d]pyrimidin-4-yl]sulfanylacetate is Cc1nc(SCC(=O)OC(C)(C)C)c2cc(C#CCN3C(=O)c4ccccc4C3=O)sc2n1.
What is the InChIKey of tert-butyl 2-[6-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-2-methylthieno[2,3-d]pyrimidin-4-yl]sulfanylacetate?
The InChIKey is MMGQPRBQUODBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c1-14-25-20(32-13-19(28)31-24(2,3)4)18-12-15(33-21(18)26-14)8-7-11-27-22(29)16-9-5-6-10-17(16)23(27)30/h5-6,9-10,12H,11,13H2,1-4H3.
What are the key properties of tert-butyl 2-[6-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-2-methylthieno[2,3-d]pyrimidin-4-yl]sulfanylacetate?
tert-butyl 2-[6-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-2-methylthieno[2,3-d]pyrimidin-4-yl]sulfanylacetate has a molecular weight of 479.58 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-2-methylthieno[2,3-d]pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 177118731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).