2-[2-(3-chlorophenyl)sulfonylethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine

C20H16ClN3O3S2 — CID 118720381

IUPAC2-[2-(3-chlorophenyl)sulfonylethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine
SMILESCOc1ccc(-c2nc(CCS(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cn1
InChIInChI=1S/C20H16ClN3O3S2/c1-27-18-6-5-13(12-22-18)19-20-16(7-9-28-20)23-17(24-19)8-10-29(25,26)15-4-2-3-14(21)11-15/h2-7,9,11-12H,8,10H2,1H3
InChIKeyHVLDPCOVFFAPSH-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.43
Rot. Bonds6

About 2-[2-(3-chlorophenyl)sulfonylethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine

2-[2-(3-chlorophenyl)sulfonylethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine (PubChem CID 118720381) has the molecular formula C20H16ClN3O3S2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)sulfonylethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)sulfonylethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine
PubChem CID118720381
Molecular FormulaC20H16ClN3O3S2
Molecular Weight445.95 g/mol
Exact Mass445.03
IUPAC Name2-[2-(3-chlorophenyl)sulfonylethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine
SMILESCOc1ccc(-c2nc(CCS(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cn1
InChIInChI=1S/C20H16ClN3O3S2/c1-27-18-6-5-13(12-22-18)19-20-16(7-9-28-20)23-17(24-19)8-10-29(25,26)15-4-2-3-14(21)11-15/h2-7,9,11-12H,8,10H2,1H3
InChIKeyHVLDPCOVFFAPSH-UHFFFAOYSA-N
XLogP4.43
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)sulfonylethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
The IUPAC name of 2-[2-(3-chlorophenyl)sulfonylethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine (CID 118720381) is 2-[2-(3-chlorophenyl)sulfonylethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 2-[2-(3-chlorophenyl)sulfonylethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
The canonical SMILES for 2-[2-(3-chlorophenyl)sulfonylethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine is COc1ccc(-c2nc(CCS(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cn1.
What is the InChIKey of 2-[2-(3-chlorophenyl)sulfonylethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
The InChIKey is HVLDPCOVFFAPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S2/c1-27-18-6-5-13(12-22-18)19-20-16(7-9-28-20)23-17(24-19)8-10-29(25,26)15-4-2-3-14(21)11-15/h2-7,9,11-12H,8,10H2,1H3.
What are the key properties of 2-[2-(3-chlorophenyl)sulfonylethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
2-[2-(3-chlorophenyl)sulfonylethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine has a molecular weight of 445.95 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)sulfonylethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 118720381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).