4-[[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide

C22H22N4O2S3 — CID 17436880

IUPAC4-[[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESCc1sc2nc(CSc3ccccc3)nc(NCc3ccc(S(N)(=O)=O)cc3)c2c1C
InChIInChI=1S/C22H22N4O2S3/c1-14-15(2)30-22-20(14)21(24-12-16-8-10-18(11-9-16)31(23,27)28)25-19(26-22)13-29-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3,(H2,23,27,28)(H,24,25,26)
InChIKeyZOYAQXUODHXYBU-UHFFFAOYSA-N
MW470.65 g/mol
LogP4.86
Rot. Bonds7

About 4-[[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide

4-[[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide (PubChem CID 17436880) has the molecular formula C22H22N4O2S3 and a molecular weight of 470.65 g/mol. Its IUPAC name is 4-[[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
PubChem CID17436880
Molecular FormulaC22H22N4O2S3
Molecular Weight470.65 g/mol
Exact Mass470.09
IUPAC Name4-[[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESCc1sc2nc(CSc3ccccc3)nc(NCc3ccc(S(N)(=O)=O)cc3)c2c1C
InChIInChI=1S/C22H22N4O2S3/c1-14-15(2)30-22-20(14)21(24-12-16-8-10-18(11-9-16)31(23,27)28)25-19(26-22)13-29-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3,(H2,23,27,28)(H,24,25,26)
InChIKeyZOYAQXUODHXYBU-UHFFFAOYSA-N
XLogP4.86
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide (CID 17436880) is 4-[[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide is Cc1sc2nc(CSc3ccccc3)nc(NCc3ccc(S(N)(=O)=O)cc3)c2c1C.
What is the InChIKey of 4-[[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The InChIKey is ZOYAQXUODHXYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S3/c1-14-15(2)30-22-20(14)21(24-12-16-8-10-18(11-9-16)31(23,27)28)25-19(26-22)13-29-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3,(H2,23,27,28)(H,24,25,26).
What are the key properties of 4-[[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
4-[[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide has a molecular weight of 470.65 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 17436880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).