2-[(2,3-difluorophenyl)sulfanylmethyl]-6H-pyrimido[1,2-b]indazol-4-one

C17H11F2N3OS — CID 24953464

IUPAC2-[(2,3-difluorophenyl)sulfanylmethyl]-6H-pyrimido[1,2-b]indazol-4-one
SMILESO=c1cc(CSc2cccc(F)c2F)nc2c3ccccc3[nH]n12
InChIInChI=1S/C17H11F2N3OS/c18-12-5-3-7-14(16(12)19)24-9-10-8-15(23)22-17(20-10)11-4-1-2-6-13(11)21-22/h1-8,21H,9H2
InChIKeyHPNFTRASAYJGLY-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.75
Rot. Bonds3

About 2-[(2,3-difluorophenyl)sulfanylmethyl]-6H-pyrimido[1,2-b]indazol-4-one

2-[(2,3-difluorophenyl)sulfanylmethyl]-6H-pyrimido[1,2-b]indazol-4-one (PubChem CID 24953464) has the molecular formula C17H11F2N3OS and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)sulfanylmethyl]-6H-pyrimido[1,2-b]indazol-4-one.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)sulfanylmethyl]-6H-pyrimido[1,2-b]indazol-4-one
PubChem CID24953464
Molecular FormulaC17H11F2N3OS
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name2-[(2,3-difluorophenyl)sulfanylmethyl]-6H-pyrimido[1,2-b]indazol-4-one
SMILESO=c1cc(CSc2cccc(F)c2F)nc2c3ccccc3[nH]n12
InChIInChI=1S/C17H11F2N3OS/c18-12-5-3-7-14(16(12)19)24-9-10-8-15(23)22-17(20-10)11-4-1-2-6-13(11)21-22/h1-8,21H,9H2
InChIKeyHPNFTRASAYJGLY-UHFFFAOYSA-N
XLogP3.75
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)sulfanylmethyl]-6H-pyrimido[1,2-b]indazol-4-one?
The IUPAC name of 2-[(2,3-difluorophenyl)sulfanylmethyl]-6H-pyrimido[1,2-b]indazol-4-one (CID 24953464) is 2-[(2,3-difluorophenyl)sulfanylmethyl]-6H-pyrimido[1,2-b]indazol-4-one.
What is the SMILES notation for 2-[(2,3-difluorophenyl)sulfanylmethyl]-6H-pyrimido[1,2-b]indazol-4-one?
The canonical SMILES for 2-[(2,3-difluorophenyl)sulfanylmethyl]-6H-pyrimido[1,2-b]indazol-4-one is O=c1cc(CSc2cccc(F)c2F)nc2c3ccccc3[nH]n12.
What is the InChIKey of 2-[(2,3-difluorophenyl)sulfanylmethyl]-6H-pyrimido[1,2-b]indazol-4-one?
The InChIKey is HPNFTRASAYJGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N3OS/c18-12-5-3-7-14(16(12)19)24-9-10-8-15(23)22-17(20-10)11-4-1-2-6-13(11)21-22/h1-8,21H,9H2.
What are the key properties of 2-[(2,3-difluorophenyl)sulfanylmethyl]-6H-pyrimido[1,2-b]indazol-4-one?
2-[(2,3-difluorophenyl)sulfanylmethyl]-6H-pyrimido[1,2-b]indazol-4-one has a molecular weight of 343.36 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)sulfanylmethyl]-6H-pyrimido[1,2-b]indazol-4-one is sourced from PubChem (CID 24953464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).