[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C20H19N3O4S — CID 4876536

IUPAC[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2sc(C(=O)OCC(=O)N3c4ccccc4CC3C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C20H19N3O4S/c1-10-8-13-6-4-5-7-14(13)23(10)15(24)9-27-20(26)17-11(2)16-18(25)21-12(3)22-19(16)28-17/h4-7,10H,8-9H2,1-3H3,(H,21,22,25)
InChIKeyQNBJJYCCJIQPSG-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.74
Rot. Bonds3

About [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4876536) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4876536
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2sc(C(=O)OCC(=O)N3c4ccccc4CC3C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C20H19N3O4S/c1-10-8-13-6-4-5-7-14(13)23(10)15(24)9-27-20(26)17-11(2)16-18(25)21-12(3)22-19(16)28-17/h4-7,10H,8-9H2,1-3H3,(H,21,22,25)
InChIKeyQNBJJYCCJIQPSG-UHFFFAOYSA-N
XLogP2.74
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 4876536) is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is Cc1nc2sc(C(=O)OCC(=O)N3c4ccccc4CC3C)c(C)c2c(=O)[nH]1.
What is the InChIKey of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QNBJJYCCJIQPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-10-8-13-6-4-5-7-14(13)23(10)15(24)9-27-20(26)17-11(2)16-18(25)21-12(3)22-19(16)28-17/h4-7,10H,8-9H2,1-3H3,(H,21,22,25).
What are the key properties of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 397.46 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4876536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).