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

C24H16N6O3S2 — CID 122178121

IUPAC4-cyano-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(C#N)cc1
InChIInChI=1S/C24H16N6O3S2/c1-33-23-20(30-35(31,32)18-4-2-15(12-25)3-5-18)10-17(13-27-23)21-11-19-22(16-6-8-26-9-7-16)28-14-29-24(19)34-21/h2-11,13-14,30H,1H3
InChIKeyPFQPMMYPDZXCFP-UHFFFAOYSA-N
MW500.57 g/mol
LogP4.50
Rot. Bonds6

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

4-cyano-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 122178121) has the molecular formula C24H16N6O3S2 and a molecular weight of 500.57 g/mol. Its IUPAC name is 4-cyano-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID122178121
Molecular FormulaC24H16N6O3S2
Molecular Weight500.57 g/mol
Exact Mass500.07
IUPAC Name4-cyano-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(C#N)cc1
InChIInChI=1S/C24H16N6O3S2/c1-33-23-20(30-35(31,32)18-4-2-15(12-25)3-5-18)10-17(13-27-23)21-11-19-22(16-6-8-26-9-7-16)28-14-29-24(19)34-21/h2-11,13-14,30H,1H3
InChIKeyPFQPMMYPDZXCFP-UHFFFAOYSA-N
XLogP4.50
TPSA130.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide (CID 122178121) is 4-cyano-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-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(C#N)cc1.
What is the InChIKey of 4-cyano-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is PFQPMMYPDZXCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N6O3S2/c1-33-23-20(30-35(31,32)18-4-2-15(12-25)3-5-18)10-17(13-27-23)21-11-19-22(16-6-8-26-9-7-16)28-14-29-24(19)34-21/h2-11,13-14,30H,1H3.
What are the key properties of 4-cyano-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide?
4-cyano-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 500.57 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 122178121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).