5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]thiophene-2-carboxylic acid

C26H21F2N5O5S2 — CID 175331166

IUPAC5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]thiophene-2-carboxylic acid
SMILESCOc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(C(=O)O)s4)sc3n(Cc3c(F)cccc3F)c2=O)nn1
InChIInChI=1S/C26H21F2N5O5S2/c1-31(2)11-14-21-23(34)33(19-9-10-20(38-3)30-29-19)26(37)32(12-13-15(27)5-4-6-16(13)28)24(21)40-22(14)17-7-8-18(39-17)25(35)36/h4-10H,11-12H2,1-3H3,(H,35,36)
InChIKeyCFMXVLIKGGCGHP-UHFFFAOYSA-N
MW585.61 g/mol
LogP3.83
Rot. Bonds8

About 5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]thiophene-2-carboxylic acid

5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]thiophene-2-carboxylic acid (PubChem CID 175331166) has the molecular formula C26H21F2N5O5S2 and a molecular weight of 585.61 g/mol. Its IUPAC name is 5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]thiophene-2-carboxylic acid
PubChem CID175331166
Molecular FormulaC26H21F2N5O5S2
Molecular Weight585.61 g/mol
Exact Mass585.10
IUPAC Name5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]thiophene-2-carboxylic acid
SMILESCOc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(C(=O)O)s4)sc3n(Cc3c(F)cccc3F)c2=O)nn1
InChIInChI=1S/C26H21F2N5O5S2/c1-31(2)11-14-21-23(34)33(19-9-10-20(38-3)30-29-19)26(37)32(12-13-15(27)5-4-6-16(13)28)24(21)40-22(14)17-7-8-18(39-17)25(35)36/h4-10H,11-12H2,1-3H3,(H,35,36)
InChIKeyCFMXVLIKGGCGHP-UHFFFAOYSA-N
XLogP3.83
TPSA119.55 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.61
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]thiophene-2-carboxylic acid (CID 175331166) is 5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]thiophene-2-carboxylic acid is COc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(C(=O)O)s4)sc3n(Cc3c(F)cccc3F)c2=O)nn1.
What is the InChIKey of 5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]thiophene-2-carboxylic acid?
The InChIKey is CFMXVLIKGGCGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O5S2/c1-31(2)11-14-21-23(34)33(19-9-10-20(38-3)30-29-19)26(37)32(12-13-15(27)5-4-6-16(13)28)24(21)40-22(14)17-7-8-18(39-17)25(35)36/h4-10H,11-12H2,1-3H3,(H,35,36).
What are the key properties of 5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]thiophene-2-carboxylic acid?
5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]thiophene-2-carboxylic acid has a molecular weight of 585.61 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 175331166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).