N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide

C22H13ClFN5O2S2 — CID 122178125

IUPACN-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2cc3c(-c4ccncc4)ncnc3s2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C22H13ClFN5O2S2/c23-21-18(29-33(30,31)16-3-1-15(24)2-4-16)9-14(11-26-21)19-10-17-20(13-5-7-25-8-6-13)27-12-28-22(17)32-19/h1-12,29H
InChIKeyALNQLISVOLPLER-UHFFFAOYSA-N
MW497.96 g/mol
LogP5.41
Rot. Bonds5

About N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 122178125) has the molecular formula C22H13ClFN5O2S2 and a molecular weight of 497.96 g/mol. Its IUPAC name is N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID122178125
Molecular FormulaC22H13ClFN5O2S2
Molecular Weight497.96 g/mol
Exact Mass497.02
IUPAC NameN-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2cc3c(-c4ccncc4)ncnc3s2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C22H13ClFN5O2S2/c23-21-18(29-33(30,31)16-3-1-15(24)2-4-16)9-14(11-26-21)19-10-17-20(13-5-7-25-8-6-13)27-12-28-22(17)32-19/h1-12,29H
InChIKeyALNQLISVOLPLER-UHFFFAOYSA-N
XLogP5.41
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.96
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 122178125) is N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2cc3c(-c4ccncc4)ncnc3s2)cnc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is ALNQLISVOLPLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN5O2S2/c23-21-18(29-33(30,31)16-3-1-15(24)2-4-16)9-14(11-26-21)19-10-17-20(13-5-7-25-8-6-13)27-12-28-22(17)32-19/h1-12,29H.
What are the key properties of N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 497.96 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 122178125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).