3-[(3-fluorophenyl)methyl]-6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione

C23H18FN3O3S — CID 10113829

IUPAC3-[(3-fluorophenyl)methyl]-6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1cc(CC#Cc2cc3c(=O)n(Cc4cccc(F)c4)c(=O)n(C)c3s2)ccn1
InChIInChI=1S/C23H18FN3O3S/c1-26-22-19(21(28)27(23(26)29)14-16-6-3-7-17(24)11-16)13-18(31-22)8-4-5-15-9-10-25-20(12-15)30-2/h3,6-7,9-13H,5,14H2,1-2H3
InChIKeyXKSWJNVSHYYLOE-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.95
Rot. Bonds4

About 3-[(3-fluorophenyl)methyl]-6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione

3-[(3-fluorophenyl)methyl]-6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 10113829) has the molecular formula C23H18FN3O3S and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID10113829
Molecular FormulaC23H18FN3O3S
Molecular Weight435.48 g/mol
Exact Mass435.11
IUPAC Name3-[(3-fluorophenyl)methyl]-6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1cc(CC#Cc2cc3c(=O)n(Cc4cccc(F)c4)c(=O)n(C)c3s2)ccn1
InChIInChI=1S/C23H18FN3O3S/c1-26-22-19(21(28)27(23(26)29)14-16-6-3-7-17(24)11-16)13-18(31-22)8-4-5-15-9-10-25-20(12-15)30-2/h3,6-7,9-13H,5,14H2,1-2H3
InChIKeyXKSWJNVSHYYLOE-UHFFFAOYSA-N
XLogP2.95
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(3-fluorophenyl)methyl]-6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione (CID 10113829) is 3-[(3-fluorophenyl)methyl]-6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione is COc1cc(CC#Cc2cc3c(=O)n(Cc4cccc(F)c4)c(=O)n(C)c3s2)ccn1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is XKSWJNVSHYYLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3S/c1-26-22-19(21(28)27(23(26)29)14-16-6-3-7-17(24)11-16)13-18(31-22)8-4-5-15-9-10-25-20(12-15)30-2/h3,6-7,9-13H,5,14H2,1-2H3.
What are the key properties of 3-[(3-fluorophenyl)methyl]-6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione?
3-[(3-fluorophenyl)methyl]-6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 435.48 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10113829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).