4-[[4-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylamino]butanoic acid

C20H22N4O6S3 — CID 2148127

About 4-[[4-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylamino]butanoic acid

4-[[4-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylamino]butanoic acid (PubChem CID 2148127) has the molecular formula C20H22N4O6S3 and a molecular weight of 510.62 g/mol. Its IUPAC name is 4-[[4-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylamino]butanoic acid
• PubChem CID: 2148127
• Molecular Formula: C20H22N4O6S3
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.07
• IUPAC Name: 4-[[4-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylamino]butanoic acid
• SMILES: Cc1sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCCC(=O)O)cc3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C20H22N4O6S3/c1-11-12(2)32-19-17(11)18(28)23-20(24-19)31-10-15(25)22-13-5-7-14(8-6-13)33(29,30)21-9-3-4-16(26)27/h5-8,21H,3-4,9-10H2,1-2H3,(H,22,25)(H,26,27)(H,23,24,28)
• InChIKey: QLZSZBOHHYZOSP-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 158.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylamino]butanoic acid?

The IUPAC name of 4-[[4-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylamino]butanoic acid (CID 2148127) is 4-[[4-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylamino]butanoic acid.

What is the SMILES notation for 4-[[4-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylamino]butanoic acid?

The canonical SMILES for 4-[[4-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylamino]butanoic acid is Cc1sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCCC(=O)O)cc3)[nH]c(=O)c2c1C.

What is the InChIKey of 4-[[4-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylamino]butanoic acid?

The InChIKey is QLZSZBOHHYZOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S3/c1-11-12(2)32-19-17(11)18(28)23-20(24-19)31-10-15(25)22-13-5-7-14(8-6-13)33(29,30)21-9-3-4-16(26)27/h5-8,21H,3-4,9-10H2,1-2H3,(H,22,25)(H,26,27)(H,23,24,28).

What are the key properties of 4-[[4-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylamino]butanoic acid?

4-[[4-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylamino]butanoic acid has a molecular weight of 510.62 g/mol, XLogP of 2.48, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 2148127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).