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

C24H17F2N5O3S2 — CID 122178118

IUPAC2,4-difluoro-N-[2-methoxy-5-(5-methyl-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2sc3ncnc(-c4ccncc4)c3c2C)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C24H17F2N5O3S2/c1-13-20-21(14-5-7-27-8-6-14)29-12-30-24(20)35-22(13)15-9-18(23(34-2)28-11-15)31-36(32,33)19-4-3-16(25)10-17(19)26/h3-12,31H,1-2H3
InChIKeyAUPUCDAMXIOSKC-UHFFFAOYSA-N
MW525.56 g/mol
LogP5.21
Rot. Bonds6

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

2,4-difluoro-N-[2-methoxy-5-(5-methyl-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 122178118) has the molecular formula C24H17F2N5O3S2 and a molecular weight of 525.56 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-(5-methyl-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-(5-methyl-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID122178118
Molecular FormulaC24H17F2N5O3S2
Molecular Weight525.56 g/mol
Exact Mass525.07
IUPAC Name2,4-difluoro-N-[2-methoxy-5-(5-methyl-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2sc3ncnc(-c4ccncc4)c3c2C)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C24H17F2N5O3S2/c1-13-20-21(14-5-7-27-8-6-14)29-12-30-24(20)35-22(13)15-9-18(23(34-2)28-11-15)31-36(32,33)19-4-3-16(25)10-17(19)26/h3-12,31H,1-2H3
InChIKeyAUPUCDAMXIOSKC-UHFFFAOYSA-N
XLogP5.21
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.21
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-(5-methyl-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-(5-methyl-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide (CID 122178118) is 2,4-difluoro-N-[2-methoxy-5-(5-methyl-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-(5-methyl-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-(5-methyl-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2sc3ncnc(-c4ccncc4)c3c2C)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-(5-methyl-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is AUPUCDAMXIOSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N5O3S2/c1-13-20-21(14-5-7-27-8-6-14)29-12-30-24(20)35-22(13)15-9-18(23(34-2)28-11-15)31-36(32,33)19-4-3-16(25)10-17(19)26/h3-12,31H,1-2H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-(5-methyl-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-(5-methyl-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 525.56 g/mol, XLogP of 5.21, 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-(5-methyl-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 122178118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).