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

C23H15F2N5O2S2 — CID 122178123

IUPAC2,4-difluoro-N-[2-methyl-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide
SMILESCc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C23H15F2N5O2S2/c1-13-19(30-34(31,32)21-3-2-16(24)9-18(21)25)8-15(11-27-13)20-10-17-22(14-4-6-26-7-5-14)28-12-29-23(17)33-20/h2-12,30H,1H3
InChIKeyNPEDBEHZJZSTMK-UHFFFAOYSA-N
MW495.54 g/mol
LogP5.20
Rot. Bonds5

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

2,4-difluoro-N-[2-methyl-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 122178123) has the molecular formula C23H15F2N5O2S2 and a molecular weight of 495.54 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methyl-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methyl-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID122178123
Molecular FormulaC23H15F2N5O2S2
Molecular Weight495.54 g/mol
Exact Mass495.06
IUPAC Name2,4-difluoro-N-[2-methyl-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide
SMILESCc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C23H15F2N5O2S2/c1-13-19(30-34(31,32)21-3-2-16(24)9-18(21)25)8-15(11-27-13)20-10-17-22(14-4-6-26-7-5-14)28-12-29-23(17)33-20/h2-12,30H,1H3
InChIKeyNPEDBEHZJZSTMK-UHFFFAOYSA-N
XLogP5.20
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methyl-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methyl-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide (CID 122178123) is 2,4-difluoro-N-[2-methyl-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-methyl-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methyl-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide is Cc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methyl-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is NPEDBEHZJZSTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N5O2S2/c1-13-19(30-34(31,32)21-3-2-16(24)9-18(21)25)8-15(11-27-13)20-10-17-22(14-4-6-26-7-5-14)28-12-29-23(17)33-20/h2-12,30H,1H3.
What are the key properties of 2,4-difluoro-N-[2-methyl-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methyl-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 495.54 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methyl-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 122178123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).