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

C19H18ClF2N3O4S — CID 122483091

IUPAC1-(4,4-difluorobut-3-enyl)-5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid;hydrochloride
SMILESCc1c(C(=O)O)sc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC=C(F)F.Cl
InChIInChI=1S/C19H17F2N3O4S.ClH/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);1H
InChIKeyPBCUGAHXTOEMHV-UHFFFAOYSA-N
MW457.89 g/mol
LogP3.46
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;hydrochloride

1-(4,4-difluorobut-3-enyl)-5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid;hydrochloride (PubChem CID 122483091) has the molecular formula C19H18ClF2N3O4S and a molecular weight of 457.89 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;hydrochloride.

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;hydrochloride
PubChem CID122483091
Molecular FormulaC19H18ClF2N3O4S
Molecular Weight457.89 g/mol
Exact Mass457.07
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;hydrochloride
SMILESCc1c(C(=O)O)sc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC=C(F)F.Cl
InChIInChI=1S/C19H17F2N3O4S.ClH/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);1H
InChIKeyPBCUGAHXTOEMHV-UHFFFAOYSA-N
XLogP3.46
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 53.46
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;hydrochloride with MolForge

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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;hydrochloride?
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;hydrochloride (CID 122483091) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cc1c(C(=O)O)sc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC=C(F)F.Cl.
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;hydrochloride?
The InChIKey is PBCUGAHXTOEMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O4S.ClH/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);1H.
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;hydrochloride?
1-(4,4-difluorobut-3-enyl)-5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid;hydrochloride has a molecular weight of 457.89 g/mol, XLogP of 3.46, 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;hydrochloride is sourced from PubChem (CID 122483091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).