3-[[2-methoxy-5-(7-methyl-4-thiophen-2-ylthieno[3,2-d]pyrimidin-6-yl)-3-pyridinyl]sulfamoyl]-N-methylbenzamide

C25H21N5O4S3 — CID 164628838

IUPAC3-[[2-methoxy-5-(7-methyl-4-thiophen-2-ylthieno[3,2-d]pyrimidin-6-yl)-3-pyridinyl]sulfamoyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(S(=O)(=O)Nc2cc(-c3sc4c(-c5cccs5)ncnc4c3C)cnc2OC)c1
InChIInChI=1S/C25H21N5O4S3/c1-14-20-23(21(29-13-28-20)19-8-5-9-35-19)36-22(14)16-11-18(25(34-3)27-12-16)30-37(32,33)17-7-4-6-15(10-17)24(31)26-2/h4-13,30H,1-3H3,(H,26,31)
InChIKeyLFEXOPJYDVGKEF-UHFFFAOYSA-N
MW551.68 g/mol
LogP4.96
Rot. Bonds7

About 3-[[2-methoxy-5-(7-methyl-4-thiophen-2-ylthieno[3,2-d]pyrimidin-6-yl)-3-pyridinyl]sulfamoyl]-N-methylbenzamide

3-[[2-methoxy-5-(7-methyl-4-thiophen-2-ylthieno[3,2-d]pyrimidin-6-yl)-3-pyridinyl]sulfamoyl]-N-methylbenzamide (PubChem CID 164628838) has the molecular formula C25H21N5O4S3 and a molecular weight of 551.68 g/mol. Its IUPAC name is 3-[[2-methoxy-5-(7-methyl-4-thiophen-2-ylthieno[3,2-d]pyrimidin-6-yl)-3-pyridinyl]sulfamoyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[2-methoxy-5-(7-methyl-4-thiophen-2-ylthieno[3,2-d]pyrimidin-6-yl)-3-pyridinyl]sulfamoyl]-N-methylbenzamide
PubChem CID164628838
Molecular FormulaC25H21N5O4S3
Molecular Weight551.68 g/mol
Exact Mass551.08
IUPAC Name3-[[2-methoxy-5-(7-methyl-4-thiophen-2-ylthieno[3,2-d]pyrimidin-6-yl)-3-pyridinyl]sulfamoyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(S(=O)(=O)Nc2cc(-c3sc4c(-c5cccs5)ncnc4c3C)cnc2OC)c1
InChIInChI=1S/C25H21N5O4S3/c1-14-20-23(21(29-13-28-20)19-8-5-9-35-19)36-22(14)16-11-18(25(34-3)27-12-16)30-37(32,33)17-7-4-6-15(10-17)24(31)26-2/h4-13,30H,1-3H3,(H,26,31)
InChIKeyLFEXOPJYDVGKEF-UHFFFAOYSA-N
XLogP4.96
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.68
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-5-(7-methyl-4-thiophen-2-ylthieno[3,2-d]pyrimidin-6-yl)-3-pyridinyl]sulfamoyl]-N-methylbenzamide?
The IUPAC name of 3-[[2-methoxy-5-(7-methyl-4-thiophen-2-ylthieno[3,2-d]pyrimidin-6-yl)-3-pyridinyl]sulfamoyl]-N-methylbenzamide (CID 164628838) is 3-[[2-methoxy-5-(7-methyl-4-thiophen-2-ylthieno[3,2-d]pyrimidin-6-yl)-3-pyridinyl]sulfamoyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[2-methoxy-5-(7-methyl-4-thiophen-2-ylthieno[3,2-d]pyrimidin-6-yl)-3-pyridinyl]sulfamoyl]-N-methylbenzamide?
The canonical SMILES for 3-[[2-methoxy-5-(7-methyl-4-thiophen-2-ylthieno[3,2-d]pyrimidin-6-yl)-3-pyridinyl]sulfamoyl]-N-methylbenzamide is CNC(=O)c1cccc(S(=O)(=O)Nc2cc(-c3sc4c(-c5cccs5)ncnc4c3C)cnc2OC)c1.
What is the InChIKey of 3-[[2-methoxy-5-(7-methyl-4-thiophen-2-ylthieno[3,2-d]pyrimidin-6-yl)-3-pyridinyl]sulfamoyl]-N-methylbenzamide?
The InChIKey is LFEXOPJYDVGKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4S3/c1-14-20-23(21(29-13-28-20)19-8-5-9-35-19)36-22(14)16-11-18(25(34-3)27-12-16)30-37(32,33)17-7-4-6-15(10-17)24(31)26-2/h4-13,30H,1-3H3,(H,26,31).
What are the key properties of 3-[[2-methoxy-5-(7-methyl-4-thiophen-2-ylthieno[3,2-d]pyrimidin-6-yl)-3-pyridinyl]sulfamoyl]-N-methylbenzamide?
3-[[2-methoxy-5-(7-methyl-4-thiophen-2-ylthieno[3,2-d]pyrimidin-6-yl)-3-pyridinyl]sulfamoyl]-N-methylbenzamide has a molecular weight of 551.68 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methoxy-5-(7-methyl-4-thiophen-2-ylthieno[3,2-d]pyrimidin-6-yl)-3-pyridinyl]sulfamoyl]-N-methylbenzamide is sourced from PubChem (CID 164628838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).