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

C23H16BrFN2O2S — CID 10227832

IUPAC6-[3-(3-bromophenyl)prop-1-ynyl]-3-[(3-fluorophenyl)methyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(Cc2cccc(F)c2)c(=O)c2cc(C#CCc3cccc(Br)c3)sc21
InChIInChI=1S/C23H16BrFN2O2S/c1-26-22-20(13-19(30-22)10-4-6-15-5-2-8-17(24)11-15)21(28)27(23(26)29)14-16-7-3-9-18(25)12-16/h2-3,5,7-9,11-13H,6,14H2,1H3
InChIKeyDASUIPWYFGLHGQ-UHFFFAOYSA-N
MW483.36 g/mol
LogP4.31
Rot. Bonds3

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

6-[3-(3-bromophenyl)prop-1-ynyl]-3-[(3-fluorophenyl)methyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 10227832) has the molecular formula C23H16BrFN2O2S and a molecular weight of 483.36 g/mol. Its IUPAC name is 6-[3-(3-bromophenyl)prop-1-ynyl]-3-[(3-fluorophenyl)methyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[3-(3-bromophenyl)prop-1-ynyl]-3-[(3-fluorophenyl)methyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID10227832
Molecular FormulaC23H16BrFN2O2S
Molecular Weight483.36 g/mol
Exact Mass482.01
IUPAC Name6-[3-(3-bromophenyl)prop-1-ynyl]-3-[(3-fluorophenyl)methyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(Cc2cccc(F)c2)c(=O)c2cc(C#CCc3cccc(Br)c3)sc21
InChIInChI=1S/C23H16BrFN2O2S/c1-26-22-20(13-19(30-22)10-4-6-15-5-2-8-17(24)11-15)21(28)27(23(26)29)14-16-7-3-9-18(25)12-16/h2-3,5,7-9,11-13H,6,14H2,1H3
InChIKeyDASUIPWYFGLHGQ-UHFFFAOYSA-N
XLogP4.31
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-bromophenyl)prop-1-ynyl]-3-[(3-fluorophenyl)methyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[3-(3-bromophenyl)prop-1-ynyl]-3-[(3-fluorophenyl)methyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione (CID 10227832) is 6-[3-(3-bromophenyl)prop-1-ynyl]-3-[(3-fluorophenyl)methyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[3-(3-bromophenyl)prop-1-ynyl]-3-[(3-fluorophenyl)methyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[3-(3-bromophenyl)prop-1-ynyl]-3-[(3-fluorophenyl)methyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(Cc2cccc(F)c2)c(=O)c2cc(C#CCc3cccc(Br)c3)sc21.
What is the InChIKey of 6-[3-(3-bromophenyl)prop-1-ynyl]-3-[(3-fluorophenyl)methyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is DASUIPWYFGLHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFN2O2S/c1-26-22-20(13-19(30-22)10-4-6-15-5-2-8-17(24)11-15)21(28)27(23(26)29)14-16-7-3-9-18(25)12-16/h2-3,5,7-9,11-13H,6,14H2,1H3.
What are the key properties of 6-[3-(3-bromophenyl)prop-1-ynyl]-3-[(3-fluorophenyl)methyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione?
6-[3-(3-bromophenyl)prop-1-ynyl]-3-[(3-fluorophenyl)methyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 483.36 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-bromophenyl)prop-1-ynyl]-3-[(3-fluorophenyl)methyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10227832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).