2-[1-(3-chlorophenyl)sulfonylcyclopropyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine

C21H16ClN3O3S2 — CID 118720390

IUPAC2-[1-(3-chlorophenyl)sulfonylcyclopropyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine
SMILESCOc1ccc(-c2nc(C3(S(=O)(=O)c4cccc(Cl)c4)CC3)nc3ccsc23)cn1
InChIInChI=1S/C21H16ClN3O3S2/c1-28-17-6-5-13(12-23-17)18-19-16(7-10-29-19)24-20(25-18)21(8-9-21)30(26,27)15-4-2-3-14(22)11-15/h2-7,10-12H,8-9H2,1H3
InChIKeyUVFJFNGODMXBJC-UHFFFAOYSA-N
MW457.96 g/mol
LogP4.88
Rot. Bonds5

About 2-[1-(3-chlorophenyl)sulfonylcyclopropyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine

2-[1-(3-chlorophenyl)sulfonylcyclopropyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine (PubChem CID 118720390) has the molecular formula C21H16ClN3O3S2 and a molecular weight of 457.96 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)sulfonylcyclopropyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)sulfonylcyclopropyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine
PubChem CID118720390
Molecular FormulaC21H16ClN3O3S2
Molecular Weight457.96 g/mol
Exact Mass457.03
IUPAC Name2-[1-(3-chlorophenyl)sulfonylcyclopropyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine
SMILESCOc1ccc(-c2nc(C3(S(=O)(=O)c4cccc(Cl)c4)CC3)nc3ccsc23)cn1
InChIInChI=1S/C21H16ClN3O3S2/c1-28-17-6-5-13(12-23-17)18-19-16(7-10-29-19)24-20(25-18)21(8-9-21)30(26,27)15-4-2-3-14(22)11-15/h2-7,10-12H,8-9H2,1H3
InChIKeyUVFJFNGODMXBJC-UHFFFAOYSA-N
XLogP4.88
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)sulfonylcyclopropyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
The IUPAC name of 2-[1-(3-chlorophenyl)sulfonylcyclopropyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine (CID 118720390) is 2-[1-(3-chlorophenyl)sulfonylcyclopropyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 2-[1-(3-chlorophenyl)sulfonylcyclopropyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
The canonical SMILES for 2-[1-(3-chlorophenyl)sulfonylcyclopropyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine is COc1ccc(-c2nc(C3(S(=O)(=O)c4cccc(Cl)c4)CC3)nc3ccsc23)cn1.
What is the InChIKey of 2-[1-(3-chlorophenyl)sulfonylcyclopropyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
The InChIKey is UVFJFNGODMXBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S2/c1-28-17-6-5-13(12-23-17)18-19-16(7-10-29-19)24-20(25-18)21(8-9-21)30(26,27)15-4-2-3-14(22)11-15/h2-7,10-12H,8-9H2,1H3.
What are the key properties of 2-[1-(3-chlorophenyl)sulfonylcyclopropyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
2-[1-(3-chlorophenyl)sulfonylcyclopropyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine has a molecular weight of 457.96 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)sulfonylcyclopropyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 118720390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).