2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C20H21N3O3S — CID 8602139

IUPAC2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCN(CC)c1ccc(/C=C/c2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C20H21N3O3S/c1-4-23(5-2)14-9-6-13(7-10-14)8-11-15-21-18(24)16-12(3)17(20(25)26)27-19(16)22-15/h6-11H,4-5H2,1-3H3,(H,25,26)(H,21,22,24)/b11-8+
InChIKeyXAIDMHRUBVZBSX-DHZHZOJOSA-N
MW383.47 g/mol
LogP4.01
Rot. Bonds6

About 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 8602139) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID8602139
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCN(CC)c1ccc(/C=C/c2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C20H21N3O3S/c1-4-23(5-2)14-9-6-13(7-10-14)8-11-15-21-18(24)16-12(3)17(20(25)26)27-19(16)22-15/h6-11H,4-5H2,1-3H3,(H,25,26)(H,21,22,24)/b11-8+
InChIKeyXAIDMHRUBVZBSX-DHZHZOJOSA-N
XLogP4.01
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 8602139) is 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is CCN(CC)c1ccc(/C=C/c2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is XAIDMHRUBVZBSX-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-4-23(5-2)14-9-6-13(7-10-14)8-11-15-21-18(24)16-12(3)17(20(25)26)27-19(16)22-15/h6-11H,4-5H2,1-3H3,(H,25,26)(H,21,22,24)/b11-8+.
What are the key properties of 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 383.47 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 8602139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).