2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide

C23H15F2N5O3S2 — CID 122178120

IUPAC2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C23H15F2N5O3S2/c1-33-22-18(30-35(31,32)20-3-2-15(24)9-17(20)25)8-14(11-27-22)19-10-16-21(13-4-6-26-7-5-13)28-12-29-23(16)34-19/h2-12,30H,1H3
InChIKeyIHWMYZQUTPMTII-UHFFFAOYSA-N
MW511.54 g/mol
LogP4.90
Rot. Bonds6

About 2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 122178120) has the molecular formula C23H15F2N5O3S2 and a molecular weight of 511.54 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID122178120
Molecular FormulaC23H15F2N5O3S2
Molecular Weight511.54 g/mol
Exact Mass511.06
IUPAC Name2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C23H15F2N5O3S2/c1-33-22-18(30-35(31,32)20-3-2-15(24)9-17(20)25)8-14(11-27-22)19-10-16-21(13-4-6-26-7-5-13)28-12-29-23(16)34-19/h2-12,30H,1H3
InChIKeyIHWMYZQUTPMTII-UHFFFAOYSA-N
XLogP4.90
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide (CID 122178120) is 2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is IHWMYZQUTPMTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N5O3S2/c1-33-22-18(30-35(31,32)20-3-2-15(24)9-17(20)25)8-14(11-27-22)19-10-16-21(13-4-6-26-7-5-13)28-12-29-23(16)34-19/h2-12,30H,1H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 511.54 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 122178120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).