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

C21H18ClN3O3S2 — CID 118720394

IUPAC2-[2-(3-chlorophenyl)sulfonylpropan-2-yl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine
SMILESCOc1ccc(-c2nc(C(C)(C)S(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cn1
InChIInChI=1S/C21H18ClN3O3S2/c1-21(2,30(26,27)15-6-4-5-14(22)11-15)20-24-16-9-10-29-19(16)18(25-20)13-7-8-17(28-3)23-12-13/h4-12H,1-3H3
InChIKeyYKHGLGPRMMDGAI-UHFFFAOYSA-N
MW459.98 g/mol
LogP5.12
Rot. Bonds5

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

2-[2-(3-chlorophenyl)sulfonylpropan-2-yl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine (PubChem CID 118720394) has the molecular formula C21H18ClN3O3S2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)sulfonylpropan-2-yl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)sulfonylpropan-2-yl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine
PubChem CID118720394
Molecular FormulaC21H18ClN3O3S2
Molecular Weight459.98 g/mol
Exact Mass459.05
IUPAC Name2-[2-(3-chlorophenyl)sulfonylpropan-2-yl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine
SMILESCOc1ccc(-c2nc(C(C)(C)S(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cn1
InChIInChI=1S/C21H18ClN3O3S2/c1-21(2,30(26,27)15-6-4-5-14(22)11-15)20-24-16-9-10-29-19(16)18(25-20)13-7-8-17(28-3)23-12-13/h4-12H,1-3H3
InChIKeyYKHGLGPRMMDGAI-UHFFFAOYSA-N
XLogP5.12
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.12
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)sulfonylpropan-2-yl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
The IUPAC name of 2-[2-(3-chlorophenyl)sulfonylpropan-2-yl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine (CID 118720394) is 2-[2-(3-chlorophenyl)sulfonylpropan-2-yl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 2-[2-(3-chlorophenyl)sulfonylpropan-2-yl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
The canonical SMILES for 2-[2-(3-chlorophenyl)sulfonylpropan-2-yl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine is COc1ccc(-c2nc(C(C)(C)S(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cn1.
What is the InChIKey of 2-[2-(3-chlorophenyl)sulfonylpropan-2-yl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
The InChIKey is YKHGLGPRMMDGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S2/c1-21(2,30(26,27)15-6-4-5-14(22)11-15)20-24-16-9-10-29-19(16)18(25-20)13-7-8-17(28-3)23-12-13/h4-12H,1-3H3.
What are the key properties of 2-[2-(3-chlorophenyl)sulfonylpropan-2-yl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
2-[2-(3-chlorophenyl)sulfonylpropan-2-yl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine has a molecular weight of 459.98 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)sulfonylpropan-2-yl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 118720394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).