methyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate

C20H21N3O5S — CID 4065778

IUPACmethyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOCCn1cnc2sc(C(=O)Nc3ccccc3C(=O)OC)c(C)c2c1=O
InChIInChI=1S/C20H21N3O5S/c1-4-28-10-9-23-11-21-18-15(19(23)25)12(2)16(29-18)17(24)22-14-8-6-5-7-13(14)20(26)27-3/h5-8,11H,4,9-10H2,1-3H3,(H,22,24)
InChIKeyDHUZDFALKGRYHO-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.84
Rot. Bonds7

About methyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate

methyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 4065778) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is methyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
PubChem CID4065778
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Namemethyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOCCn1cnc2sc(C(=O)Nc3ccccc3C(=O)OC)c(C)c2c1=O
InChIInChI=1S/C20H21N3O5S/c1-4-28-10-9-23-11-21-18-15(19(23)25)12(2)16(29-18)17(24)22-14-8-6-5-7-13(14)20(26)27-3/h5-8,11H,4,9-10H2,1-3H3,(H,22,24)
InChIKeyDHUZDFALKGRYHO-UHFFFAOYSA-N
XLogP2.84
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate (CID 4065778) is methyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate is CCOCCn1cnc2sc(C(=O)Nc3ccccc3C(=O)OC)c(C)c2c1=O.
What is the InChIKey of methyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The InChIKey is DHUZDFALKGRYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-4-28-10-9-23-11-21-18-15(19(23)25)12(2)16(29-18)17(24)22-14-8-6-5-7-13(14)20(26)27-3/h5-8,11H,4,9-10H2,1-3H3,(H,22,24).
What are the key properties of methyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
methyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate has a molecular weight of 415.47 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 4065778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).