3-methyl-5-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)-1,3-dihydroindol-2-one

C17H13N3O2S2 — CID 17476712

IUPAC3-methyl-5-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)-1,3-dihydroindol-2-one
SMILESCC1C(=O)Nc2ccc(C(=O)CSc3ncnc4sccc34)cc21
InChIInChI=1S/C17H13N3O2S2/c1-9-12-6-10(2-3-13(12)20-15(9)22)14(21)7-24-17-11-4-5-23-16(11)18-8-19-17/h2-6,8-9H,7H2,1H3,(H,20,22)
InChIKeyGCXORVUAIJQIRJ-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.72
Rot. Bonds4

About 3-methyl-5-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)-1,3-dihydroindol-2-one

3-methyl-5-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)-1,3-dihydroindol-2-one (PubChem CID 17476712) has the molecular formula C17H13N3O2S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-methyl-5-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-methyl-5-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)-1,3-dihydroindol-2-one
PubChem CID17476712
Molecular FormulaC17H13N3O2S2
Molecular Weight355.44 g/mol
Exact Mass355.04
IUPAC Name3-methyl-5-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)-1,3-dihydroindol-2-one
SMILESCC1C(=O)Nc2ccc(C(=O)CSc3ncnc4sccc34)cc21
InChIInChI=1S/C17H13N3O2S2/c1-9-12-6-10(2-3-13(12)20-15(9)22)14(21)7-24-17-11-4-5-23-16(11)18-8-19-17/h2-6,8-9H,7H2,1H3,(H,20,22)
InChIKeyGCXORVUAIJQIRJ-UHFFFAOYSA-N
XLogP3.72
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)-1,3-dihydroindol-2-one?
The IUPAC name of 3-methyl-5-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)-1,3-dihydroindol-2-one (CID 17476712) is 3-methyl-5-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-methyl-5-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)-1,3-dihydroindol-2-one?
The canonical SMILES for 3-methyl-5-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)-1,3-dihydroindol-2-one is CC1C(=O)Nc2ccc(C(=O)CSc3ncnc4sccc34)cc21.
What is the InChIKey of 3-methyl-5-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)-1,3-dihydroindol-2-one?
The InChIKey is GCXORVUAIJQIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S2/c1-9-12-6-10(2-3-13(12)20-15(9)22)14(21)7-24-17-11-4-5-23-16(11)18-8-19-17/h2-6,8-9H,7H2,1H3,(H,20,22).
What are the key properties of 3-methyl-5-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)-1,3-dihydroindol-2-one?
3-methyl-5-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)-1,3-dihydroindol-2-one has a molecular weight of 355.44 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 17476712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).