4-[7-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)heptyl]benzoic acid

C20H23N3O3S — CID 42637383

IUPAC4-[7-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)heptyl]benzoic acid
SMILESNc1nc2sc(CCCCCCCc3ccc(C(=O)O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C20H23N3O3S/c21-20-22-17(24)16-12-15(27-18(16)23-20)7-5-3-1-2-4-6-13-8-10-14(11-9-13)19(25)26/h8-12H,1-7H2,(H,25,26)(H3,21,22,23,24)
InChIKeyFDZRRICHCAJFIS-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.00
Rot. Bonds9

About 4-[7-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)heptyl]benzoic acid

4-[7-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)heptyl]benzoic acid (PubChem CID 42637383) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-[7-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)heptyl]benzoic acid.

Molecular Properties

Compound Name4-[7-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)heptyl]benzoic acid
PubChem CID42637383
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name4-[7-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)heptyl]benzoic acid
SMILESNc1nc2sc(CCCCCCCc3ccc(C(=O)O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C20H23N3O3S/c21-20-22-17(24)16-12-15(27-18(16)23-20)7-5-3-1-2-4-6-13-8-10-14(11-9-13)19(25)26/h8-12H,1-7H2,(H,25,26)(H3,21,22,23,24)
InChIKeyFDZRRICHCAJFIS-UHFFFAOYSA-N
XLogP4.00
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[7-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)heptyl]benzoic acid?
The IUPAC name of 4-[7-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)heptyl]benzoic acid (CID 42637383) is 4-[7-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)heptyl]benzoic acid.
What is the SMILES notation for 4-[7-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)heptyl]benzoic acid?
The canonical SMILES for 4-[7-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)heptyl]benzoic acid is Nc1nc2sc(CCCCCCCc3ccc(C(=O)O)cc3)cc2c(=O)[nH]1.
What is the InChIKey of 4-[7-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)heptyl]benzoic acid?
The InChIKey is FDZRRICHCAJFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c21-20-22-17(24)16-12-15(27-18(16)23-20)7-5-3-1-2-4-6-13-8-10-14(11-9-13)19(25)26/h8-12H,1-7H2,(H,25,26)(H3,21,22,23,24).
What are the key properties of 4-[7-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)heptyl]benzoic acid?
4-[7-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)heptyl]benzoic acid has a molecular weight of 385.49 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)heptyl]benzoic acid is sourced from PubChem (CID 42637383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).