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

C19H13ClFN3O3S2 — CID 118720392

IUPAC2-[(3-chlorophenyl)sulfonyl-fluoromethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine
SMILESCOc1ccc(-c2nc(C(F)S(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cn1
InChIInChI=1S/C19H13ClFN3O3S2/c1-27-15-6-5-11(10-22-15)16-17-14(7-8-28-17)23-19(24-16)18(21)29(25,26)13-4-2-3-12(20)9-13/h2-10,18H,1H3
InChIKeySBQYMPLWLDNIJE-UHFFFAOYSA-N
MW449.92 g/mol
LogP4.86
Rot. Bonds5

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

2-[(3-chlorophenyl)sulfonyl-fluoromethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine (PubChem CID 118720392) has the molecular formula C19H13ClFN3O3S2 and a molecular weight of 449.92 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)sulfonyl-fluoromethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)sulfonyl-fluoromethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine
PubChem CID118720392
Molecular FormulaC19H13ClFN3O3S2
Molecular Weight449.92 g/mol
Exact Mass449.01
IUPAC Name2-[(3-chlorophenyl)sulfonyl-fluoromethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine
SMILESCOc1ccc(-c2nc(C(F)S(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cn1
InChIInChI=1S/C19H13ClFN3O3S2/c1-27-15-6-5-11(10-22-15)16-17-14(7-8-28-17)23-19(24-16)18(21)29(25,26)13-4-2-3-12(20)9-13/h2-10,18H,1H3
InChIKeySBQYMPLWLDNIJE-UHFFFAOYSA-N
XLogP4.86
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)sulfonyl-fluoromethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
The IUPAC name of 2-[(3-chlorophenyl)sulfonyl-fluoromethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine (CID 118720392) is 2-[(3-chlorophenyl)sulfonyl-fluoromethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 2-[(3-chlorophenyl)sulfonyl-fluoromethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
The canonical SMILES for 2-[(3-chlorophenyl)sulfonyl-fluoromethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine is COc1ccc(-c2nc(C(F)S(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cn1.
What is the InChIKey of 2-[(3-chlorophenyl)sulfonyl-fluoromethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
The InChIKey is SBQYMPLWLDNIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O3S2/c1-27-15-6-5-11(10-22-15)16-17-14(7-8-28-17)23-19(24-16)18(21)29(25,26)13-4-2-3-12(20)9-13/h2-10,18H,1H3.
What are the key properties of 2-[(3-chlorophenyl)sulfonyl-fluoromethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
2-[(3-chlorophenyl)sulfonyl-fluoromethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine has a molecular weight of 449.92 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)sulfonyl-fluoromethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 118720392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).