4-[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide

C16H18N4O2S2 — CID 2548270

IUPAC4-[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCc1sc2ncnc(NCCc3ccc(S(N)(=O)=O)cc3)c2c1C
InChIInChI=1S/C16H18N4O2S2/c1-10-11(2)23-16-14(10)15(19-9-20-16)18-8-7-12-3-5-13(6-4-12)24(17,21)22/h3-6,9H,7-8H2,1-2H3,(H2,17,21,22)(H,18,19,20)
InChIKeyYPQKEFQLOKWPOZ-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.61
Rot. Bonds5

About 4-[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide

4-[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 2548270) has the molecular formula C16H18N4O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID2548270
Molecular FormulaC16H18N4O2S2
Molecular Weight362.48 g/mol
Exact Mass362.09
IUPAC Name4-[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCc1sc2ncnc(NCCc3ccc(S(N)(=O)=O)cc3)c2c1C
InChIInChI=1S/C16H18N4O2S2/c1-10-11(2)23-16-14(10)15(19-9-20-16)18-8-7-12-3-5-13(6-4-12)24(17,21)22/h3-6,9H,7-8H2,1-2H3,(H2,17,21,22)(H,18,19,20)
InChIKeyYPQKEFQLOKWPOZ-UHFFFAOYSA-N
XLogP2.61
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide (CID 2548270) is 4-[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide is Cc1sc2ncnc(NCCc3ccc(S(N)(=O)=O)cc3)c2c1C.
What is the InChIKey of 4-[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is YPQKEFQLOKWPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S2/c1-10-11(2)23-16-14(10)15(19-9-20-16)18-8-7-12-3-5-13(6-4-12)24(17,21)22/h3-6,9H,7-8H2,1-2H3,(H2,17,21,22)(H,18,19,20).
What are the key properties of 4-[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
4-[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 362.48 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 2548270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).