2-[(3-chlorophenyl)sulfonylmethyl]-4-pyridin-4-ylthieno[3,2-d]pyrimidine

C18H12ClN3O2S2 — CID 118720099

IUPAC2-[(3-chlorophenyl)sulfonylmethyl]-4-pyridin-4-ylthieno[3,2-d]pyrimidine
SMILESO=S(=O)(Cc1nc(-c2ccncc2)c2sccc2n1)c1cccc(Cl)c1
InChIInChI=1S/C18H12ClN3O2S2/c19-13-2-1-3-14(10-13)26(23,24)11-16-21-15-6-9-25-18(15)17(22-16)12-4-7-20-8-5-12/h1-10H,11H2
InChIKeyHJGDZJBMOICRRR-UHFFFAOYSA-N
MW401.90 g/mol
LogP4.38
Rot. Bonds4

About 2-[(3-chlorophenyl)sulfonylmethyl]-4-pyridin-4-ylthieno[3,2-d]pyrimidine

2-[(3-chlorophenyl)sulfonylmethyl]-4-pyridin-4-ylthieno[3,2-d]pyrimidine (PubChem CID 118720099) has the molecular formula C18H12ClN3O2S2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)sulfonylmethyl]-4-pyridin-4-ylthieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)sulfonylmethyl]-4-pyridin-4-ylthieno[3,2-d]pyrimidine
PubChem CID118720099
Molecular FormulaC18H12ClN3O2S2
Molecular Weight401.90 g/mol
Exact Mass401.01
IUPAC Name2-[(3-chlorophenyl)sulfonylmethyl]-4-pyridin-4-ylthieno[3,2-d]pyrimidine
SMILESO=S(=O)(Cc1nc(-c2ccncc2)c2sccc2n1)c1cccc(Cl)c1
InChIInChI=1S/C18H12ClN3O2S2/c19-13-2-1-3-14(10-13)26(23,24)11-16-21-15-6-9-25-18(15)17(22-16)12-4-7-20-8-5-12/h1-10H,11H2
InChIKeyHJGDZJBMOICRRR-UHFFFAOYSA-N
XLogP4.38
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)sulfonylmethyl]-4-pyridin-4-ylthieno[3,2-d]pyrimidine?
The IUPAC name of 2-[(3-chlorophenyl)sulfonylmethyl]-4-pyridin-4-ylthieno[3,2-d]pyrimidine (CID 118720099) is 2-[(3-chlorophenyl)sulfonylmethyl]-4-pyridin-4-ylthieno[3,2-d]pyrimidine.
What is the SMILES notation for 2-[(3-chlorophenyl)sulfonylmethyl]-4-pyridin-4-ylthieno[3,2-d]pyrimidine?
The canonical SMILES for 2-[(3-chlorophenyl)sulfonylmethyl]-4-pyridin-4-ylthieno[3,2-d]pyrimidine is O=S(=O)(Cc1nc(-c2ccncc2)c2sccc2n1)c1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)sulfonylmethyl]-4-pyridin-4-ylthieno[3,2-d]pyrimidine?
The InChIKey is HJGDZJBMOICRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O2S2/c19-13-2-1-3-14(10-13)26(23,24)11-16-21-15-6-9-25-18(15)17(22-16)12-4-7-20-8-5-12/h1-10H,11H2.
What are the key properties of 2-[(3-chlorophenyl)sulfonylmethyl]-4-pyridin-4-ylthieno[3,2-d]pyrimidine?
2-[(3-chlorophenyl)sulfonylmethyl]-4-pyridin-4-ylthieno[3,2-d]pyrimidine has a molecular weight of 401.90 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)sulfonylmethyl]-4-pyridin-4-ylthieno[3,2-d]pyrimidine is sourced from PubChem (CID 118720099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).