1-(4,4-difluorobut-3-enyl)-5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid

C19H17F2N3O4S — CID 118016326

IUPAC1-(4,4-difluorobut-3-enyl)-5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC=C(F)F
InChIInChI=1S/C19H17F2N3O4S/c1-11-14-16(25)23(9-6-12-4-2-7-22-10-12)19(28)24(8-3-5-13(20)21)17(14)29-15(11)18(26)27/h2,4-5,7,10H,3,6,8-9H2,1H3,(H,26,27)
InChIKeyUXXMBUAXZBCUTC-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.04
Rot. Bonds7

About 1-(4,4-difluorobut-3-enyl)-5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid

1-(4,4-difluorobut-3-enyl)-5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 118016326) has the molecular formula C19H17F2N3O4S and a molecular weight of 421.43 g/mol. Its IUPAC name is 1-(4,4-difluorobut-3-enyl)-5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name1-(4,4-difluorobut-3-enyl)-5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID118016326
Molecular FormulaC19H17F2N3O4S
Molecular Weight421.43 g/mol
Exact Mass421.09
IUPAC Name1-(4,4-difluorobut-3-enyl)-5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC=C(F)F
InChIInChI=1S/C19H17F2N3O4S/c1-11-14-16(25)23(9-6-12-4-2-7-22-10-12)19(28)24(8-3-5-13(20)21)17(14)29-15(11)18(26)27/h2,4-5,7,10H,3,6,8-9H2,1H3,(H,26,27)
InChIKeyUXXMBUAXZBCUTC-UHFFFAOYSA-N
XLogP3.04
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(4,4-difluorobut-3-enyl)-5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

2-(Oxalyl-amino)-6-pyridin-3-ylmethyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylic acid
CID 10981284
5-Methyl-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 155569093
2-(oxaloamino)-6-(2-pyridin-4-ylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 11100844
5-[Hydroxy(pyridin-3-yl)methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 10228952
3-(4-Fluoro-benzyl)-2,4-dioxo-1,2,3,4-tetrahydro-thieno[2,3-d]pyrimidine-6-carboxylic acid pyridin-4-ylmethyl ester
CID 59034409
1-(4,4-Difluorobut-3-enyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 118010576
2-[1-[5-Methyl-2,4-dioxo-3-(2-pyridin-2-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
CID 118010808
[5-Methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate;hydrochloride
CID 118010903
2-[1-[5-Methyl-2,4-dioxo-3-(2-pyridin-4-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
CID 118010973
6-(4-Hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-2-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 118011075
6-(4-Hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-4-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 118011172
Tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 118016164

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorobut-3-enyl)-5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 1-(4,4-difluorobut-3-enyl)-5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 118016326) is 1-(4,4-difluorobut-3-enyl)-5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 1-(4,4-difluorobut-3-enyl)-5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 1-(4,4-difluorobut-3-enyl)-5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC=C(F)F.
What is the InChIKey of 1-(4,4-difluorobut-3-enyl)-5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is UXXMBUAXZBCUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O4S/c1-11-14-16(25)23(9-6-12-4-2-7-22-10-12)19(28)24(8-3-5-13(20)21)17(14)29-15(11)18(26)27/h2,4-5,7,10H,3,6,8-9H2,1H3,(H,26,27).
What are the key properties of 1-(4,4-difluorobut-3-enyl)-5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid?
1-(4,4-difluorobut-3-enyl)-5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 421.43 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorobut-3-enyl)-5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 118016326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).