2-[(3-chlorophenyl)sulfonylmethyl]-4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidine

C18H11Cl2N3O2S2 — CID 118720100

IUPAC2-[(3-chlorophenyl)sulfonylmethyl]-4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidine
SMILESO=S(=O)(Cc1nc(-c2ccnc(Cl)c2)c2sccc2n1)c1cccc(Cl)c1
InChIInChI=1S/C18H11Cl2N3O2S2/c19-12-2-1-3-13(9-12)27(24,25)10-16-22-14-5-7-26-18(14)17(23-16)11-4-6-21-15(20)8-11/h1-9H,10H2
InChIKeyDTUHAEMVZKFCOV-UHFFFAOYSA-N
MW436.35 g/mol
LogP5.03
Rot. Bonds4

About 2-[(3-chlorophenyl)sulfonylmethyl]-4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidine

2-[(3-chlorophenyl)sulfonylmethyl]-4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidine (PubChem CID 118720100) has the molecular formula C18H11Cl2N3O2S2 and a molecular weight of 436.35 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)sulfonylmethyl]-4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)sulfonylmethyl]-4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidine
PubChem CID118720100
Molecular FormulaC18H11Cl2N3O2S2
Molecular Weight436.35 g/mol
Exact Mass434.97
IUPAC Name2-[(3-chlorophenyl)sulfonylmethyl]-4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidine
SMILESO=S(=O)(Cc1nc(-c2ccnc(Cl)c2)c2sccc2n1)c1cccc(Cl)c1
InChIInChI=1S/C18H11Cl2N3O2S2/c19-12-2-1-3-13(9-12)27(24,25)10-16-22-14-5-7-26-18(14)17(23-16)11-4-6-21-15(20)8-11/h1-9H,10H2
InChIKeyDTUHAEMVZKFCOV-UHFFFAOYSA-N
XLogP5.03
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)sulfonylmethyl]-4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidine?
The IUPAC name of 2-[(3-chlorophenyl)sulfonylmethyl]-4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidine (CID 118720100) is 2-[(3-chlorophenyl)sulfonylmethyl]-4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 2-[(3-chlorophenyl)sulfonylmethyl]-4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidine?
The canonical SMILES for 2-[(3-chlorophenyl)sulfonylmethyl]-4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidine is O=S(=O)(Cc1nc(-c2ccnc(Cl)c2)c2sccc2n1)c1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)sulfonylmethyl]-4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidine?
The InChIKey is DTUHAEMVZKFCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2N3O2S2/c19-12-2-1-3-13(9-12)27(24,25)10-16-22-14-5-7-26-18(14)17(23-16)11-4-6-21-15(20)8-11/h1-9H,10H2.
What are the key properties of 2-[(3-chlorophenyl)sulfonylmethyl]-4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidine?
2-[(3-chlorophenyl)sulfonylmethyl]-4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidine has a molecular weight of 436.35 g/mol, XLogP of 5.03, 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-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 118720100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).