(4-propoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C24H21FN2O4S — CID 4644807

IUPAC(4-propoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCOc1ccc(OC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)cc1
InChIInChI=1S/C24H21FN2O4S/c1-3-11-30-18-7-9-19(10-8-18)31-24(29)21-15(2)20-22(32-21)26-14-27(23(20)28)13-16-5-4-6-17(25)12-16/h4-10,12,14H,3,11,13H2,1-2H3
InChIKeyVYVRKBCPKPMNCG-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.96
Rot. Bonds7

About (4-propoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

(4-propoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4644807) has the molecular formula C24H21FN2O4S and a molecular weight of 452.51 g/mol. Its IUPAC name is (4-propoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(4-propoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4644807
Molecular FormulaC24H21FN2O4S
Molecular Weight452.51 g/mol
Exact Mass452.12
IUPAC Name(4-propoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCOc1ccc(OC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)cc1
InChIInChI=1S/C24H21FN2O4S/c1-3-11-30-18-7-9-19(10-8-18)31-24(29)21-15(2)20-22(32-21)26-14-27(23(20)28)13-16-5-4-6-17(25)12-16/h4-10,12,14H,3,11,13H2,1-2H3
InChIKeyVYVRKBCPKPMNCG-UHFFFAOYSA-N
XLogP4.96
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-propoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of (4-propoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 4644807) is (4-propoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for (4-propoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for (4-propoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCCOc1ccc(OC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)cc1.
What is the InChIKey of (4-propoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VYVRKBCPKPMNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4S/c1-3-11-30-18-7-9-19(10-8-18)31-24(29)21-15(2)20-22(32-21)26-14-27(23(20)28)13-16-5-4-6-17(25)12-16/h4-10,12,14H,3,11,13H2,1-2H3.
What are the key properties of (4-propoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
(4-propoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4644807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).