4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-N-pyrimidin-2-ylbenzenesulfonamide

C25H17N7O3S2 — CID 25034754

IUPAC4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-N-pyrimidin-2-ylbenzenesulfonamide
SMILESN#Cc1c(N)nc2sc(C(=O)c3ccc(S(=O)(=O)Nc4ncccn4)cc3)c(N)c2c1-c1ccccc1
InChIInChI=1S/C25H17N7O3S2/c26-13-17-18(14-5-2-1-3-6-14)19-20(27)22(36-24(19)31-23(17)28)21(33)15-7-9-16(10-8-15)37(34,35)32-25-29-11-4-12-30-25/h1-12H,27H2,(H2,28,31)(H,29,30,32)
InChIKeyLLSPYFRMHSTVOX-UHFFFAOYSA-N
MW527.59 g/mol
LogP3.82
Rot. Bonds6

About 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-N-pyrimidin-2-ylbenzenesulfonamide

4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 25034754) has the molecular formula C25H17N7O3S2 and a molecular weight of 527.59 g/mol. Its IUPAC name is 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID25034754
Molecular FormulaC25H17N7O3S2
Molecular Weight527.59 g/mol
Exact Mass527.08
IUPAC Name4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-N-pyrimidin-2-ylbenzenesulfonamide
SMILESN#Cc1c(N)nc2sc(C(=O)c3ccc(S(=O)(=O)Nc4ncccn4)cc3)c(N)c2c1-c1ccccc1
InChIInChI=1S/C25H17N7O3S2/c26-13-17-18(14-5-2-1-3-6-14)19-20(27)22(36-24(19)31-23(17)28)21(33)15-7-9-16(10-8-15)37(34,35)32-25-29-11-4-12-30-25/h1-12H,27H2,(H2,28,31)(H,29,30,32)
InChIKeyLLSPYFRMHSTVOX-UHFFFAOYSA-N
XLogP3.82
TPSA177.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-N-pyrimidin-2-ylbenzenesulfonamide (CID 25034754) is 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-N-pyrimidin-2-ylbenzenesulfonamide is N#Cc1c(N)nc2sc(C(=O)c3ccc(S(=O)(=O)Nc4ncccn4)cc3)c(N)c2c1-c1ccccc1.
What is the InChIKey of 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is LLSPYFRMHSTVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N7O3S2/c26-13-17-18(14-5-2-1-3-6-14)19-20(27)22(36-24(19)31-23(17)28)21(33)15-7-9-16(10-8-15)37(34,35)32-25-29-11-4-12-30-25/h1-12H,27H2,(H2,28,31)(H,29,30,32).
What are the key properties of 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-N-pyrimidin-2-ylbenzenesulfonamide?
4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 527.59 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 25034754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).