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

C21H14F2N2O3S — CID 4644806

IUPAC(4-fluorophenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)Oc2ccc(F)cc2)sc2ncn(Cc3cccc(F)c3)c(=O)c12
InChIInChI=1S/C21H14F2N2O3S/c1-12-17-19(29-18(12)21(27)28-16-7-5-14(22)6-8-16)24-11-25(20(17)26)10-13-3-2-4-15(23)9-13/h2-9,11H,10H2,1H3
InChIKeyVEMVUXOCVQHKNH-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.31
Rot. Bonds4

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

(4-fluorophenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4644806) has the molecular formula C21H14F2N2O3S and a molecular weight of 412.42 g/mol. Its IUPAC name is (4-fluorophenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4644806
Molecular FormulaC21H14F2N2O3S
Molecular Weight412.42 g/mol
Exact Mass412.07
IUPAC Name(4-fluorophenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)Oc2ccc(F)cc2)sc2ncn(Cc3cccc(F)c3)c(=O)c12
InChIInChI=1S/C21H14F2N2O3S/c1-12-17-19(29-18(12)21(27)28-16-7-5-14(22)6-8-16)24-11-25(20(17)26)10-13-3-2-4-15(23)9-13/h2-9,11H,10H2,1H3
InChIKeyVEMVUXOCVQHKNH-UHFFFAOYSA-N
XLogP4.31
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-fluorophenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of (4-fluorophenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 4644806) is (4-fluorophenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for (4-fluorophenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)Oc2ccc(F)cc2)sc2ncn(Cc3cccc(F)c3)c(=O)c12.
What is the InChIKey of (4-fluorophenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VEMVUXOCVQHKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O3S/c1-12-17-19(29-18(12)21(27)28-16-7-5-14(22)6-8-16)24-11-25(20(17)26)10-13-3-2-4-15(23)9-13/h2-9,11H,10H2,1H3.
What are the key properties of (4-fluorophenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
(4-fluorophenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 412.42 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4644806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).