2-[(2,4-difluorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine

C19H13F2N3OS2 — CID 118720399

IUPAC2-[(2,4-difluorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine
SMILESCOc1ccc(-c2nc(CSc3ccc(F)cc3F)nc3ccsc23)cn1
InChIInChI=1S/C19H13F2N3OS2/c1-25-17-5-2-11(9-22-17)18-19-14(6-7-26-19)23-16(24-18)10-27-15-4-3-12(20)8-13(15)21/h2-9H,10H2,1H3
InChIKeyZTBJMUIWPATAJP-UHFFFAOYSA-N
MW401.46 g/mol
LogP5.33
Rot. Bonds5

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

2-[(2,4-difluorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine (PubChem CID 118720399) has the molecular formula C19H13F2N3OS2 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine
PubChem CID118720399
Molecular FormulaC19H13F2N3OS2
Molecular Weight401.46 g/mol
Exact Mass401.05
IUPAC Name2-[(2,4-difluorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine
SMILESCOc1ccc(-c2nc(CSc3ccc(F)cc3F)nc3ccsc23)cn1
InChIInChI=1S/C19H13F2N3OS2/c1-25-17-5-2-11(9-22-17)18-19-14(6-7-26-19)23-16(24-18)10-27-15-4-3-12(20)8-13(15)21/h2-9H,10H2,1H3
InChIKeyZTBJMUIWPATAJP-UHFFFAOYSA-N
XLogP5.33
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
The IUPAC name of 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine (CID 118720399) is 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
The canonical SMILES for 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine is COc1ccc(-c2nc(CSc3ccc(F)cc3F)nc3ccsc23)cn1.
What is the InChIKey of 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
The InChIKey is ZTBJMUIWPATAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N3OS2/c1-25-17-5-2-11(9-22-17)18-19-14(6-7-26-19)23-16(24-18)10-27-15-4-3-12(20)8-13(15)21/h2-9H,10H2,1H3.
What are the key properties of 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
2-[(2,4-difluorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine has a molecular weight of 401.46 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 118720399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).