3,4-dichloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide

C20H16Cl2N4O2S2 — CID 4163150

IUPAC3,4-dichloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNc1ncnc2scc(-c3ccccc3)c12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2N4O2S2/c21-16-7-6-14(10-17(16)22)30(27,28)26-9-8-23-19-18-15(13-4-2-1-3-5-13)11-29-20(18)25-12-24-19/h1-7,10-12,26H,8-9H2,(H,23,24,25)
InChIKeyMAYPWVJIOPMZCO-UHFFFAOYSA-N
MW479.41 g/mol
LogP5.06
Rot. Bonds7

About 3,4-dichloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide

3,4-dichloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 4163150) has the molecular formula C20H16Cl2N4O2S2 and a molecular weight of 479.41 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID4163150
Molecular FormulaC20H16Cl2N4O2S2
Molecular Weight479.41 g/mol
Exact Mass478.01
IUPAC Name3,4-dichloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNc1ncnc2scc(-c3ccccc3)c12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2N4O2S2/c21-16-7-6-14(10-17(16)22)30(27,28)26-9-8-23-19-18-15(13-4-2-1-3-5-13)11-29-20(18)25-12-24-19/h1-7,10-12,26H,8-9H2,(H,23,24,25)
InChIKeyMAYPWVJIOPMZCO-UHFFFAOYSA-N
XLogP5.06
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.41
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide (CID 4163150) is 3,4-dichloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide is O=S(=O)(NCCNc1ncnc2scc(-c3ccccc3)c12)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is MAYPWVJIOPMZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O2S2/c21-16-7-6-14(10-17(16)22)30(27,28)26-9-8-23-19-18-15(13-4-2-1-3-5-13)11-29-20(18)25-12-24-19/h1-7,10-12,26H,8-9H2,(H,23,24,25).
What are the key properties of 3,4-dichloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
3,4-dichloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 479.41 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 4163150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).