3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione

C22H16F2N2O4S — CID 66502624

IUPAC3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sccc2n(Cc2ccc3c(c2)OCCCO3)c(=O)n1-c1ccc(F)cc1F
InChIInChI=1S/C22H16F2N2O4S/c23-14-3-4-16(15(24)11-14)26-21(27)20-17(6-9-31-20)25(22(26)28)12-13-2-5-18-19(10-13)30-8-1-7-29-18/h2-6,9-11H,1,7-8,12H2
InChIKeyNTQZRQBMLYEKHR-UHFFFAOYSA-N
MW442.44 g/mol
LogP3.70
Rot. Bonds3

About 3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione

3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 66502624) has the molecular formula C22H16F2N2O4S and a molecular weight of 442.44 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID66502624
Molecular FormulaC22H16F2N2O4S
Molecular Weight442.44 g/mol
Exact Mass442.08
IUPAC Name3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sccc2n(Cc2ccc3c(c2)OCCCO3)c(=O)n1-c1ccc(F)cc1F
InChIInChI=1S/C22H16F2N2O4S/c23-14-3-4-16(15(24)11-14)26-21(27)20-17(6-9-31-20)25(22(26)28)12-13-2-5-18-19(10-13)30-8-1-7-29-18/h2-6,9-11H,1,7-8,12H2
InChIKeyNTQZRQBMLYEKHR-UHFFFAOYSA-N
XLogP3.70
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione (CID 66502624) is 3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione is O=c1c2sccc2n(Cc2ccc3c(c2)OCCCO3)c(=O)n1-c1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is NTQZRQBMLYEKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O4S/c23-14-3-4-16(15(24)11-14)26-21(27)20-17(6-9-31-20)25(22(26)28)12-13-2-5-18-19(10-13)30-8-1-7-29-18/h2-6,9-11H,1,7-8,12H2.
What are the key properties of 3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione?
3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 442.44 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 66502624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).