(2S)-3-[[1-(2,3-difluoro-1-benzothiophen-6-yl)pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol

C18H14F2N4O2S — CID 178035680

IUPAC(2S)-3-[[1-(2,3-difluoro-1-benzothiophen-6-yl)pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol
SMILESOC[C@@H](O)CNc1nnc(-c2ccc3c(F)c(F)sc3c2)c2ccncc12
InChIInChI=1S/C18H14F2N4O2S/c19-15-12-2-1-9(5-14(12)27-17(15)20)16-11-3-4-21-7-13(11)18(24-23-16)22-6-10(26)8-25/h1-5,7,10,25-26H,6,8H2,(H,22,24)/t10-/m0/s1
InChIKeyICRSFGAATFJQDQ-JTQLQIEISA-N
MW388.40 g/mol
LogP2.95
Rot. Bonds5

About (2S)-3-[[1-(2,3-difluoro-1-benzothiophen-6-yl)pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol

(2S)-3-[[1-(2,3-difluoro-1-benzothiophen-6-yl)pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol (PubChem CID 178035680) has the molecular formula C18H14F2N4O2S and a molecular weight of 388.40 g/mol. Its IUPAC name is (2S)-3-[[1-(2,3-difluoro-1-benzothiophen-6-yl)pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[[1-(2,3-difluoro-1-benzothiophen-6-yl)pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol
PubChem CID178035680
Molecular FormulaC18H14F2N4O2S
Molecular Weight388.40 g/mol
Exact Mass388.08
IUPAC Name(2S)-3-[[1-(2,3-difluoro-1-benzothiophen-6-yl)pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol
SMILESOC[C@@H](O)CNc1nnc(-c2ccc3c(F)c(F)sc3c2)c2ccncc12
InChIInChI=1S/C18H14F2N4O2S/c19-15-12-2-1-9(5-14(12)27-17(15)20)16-11-3-4-21-7-13(11)18(24-23-16)22-6-10(26)8-25/h1-5,7,10,25-26H,6,8H2,(H,22,24)/t10-/m0/s1
InChIKeyICRSFGAATFJQDQ-JTQLQIEISA-N
XLogP2.95
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[1-(2,3-difluoro-1-benzothiophen-6-yl)pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[[1-(2,3-difluoro-1-benzothiophen-6-yl)pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol (CID 178035680) is (2S)-3-[[1-(2,3-difluoro-1-benzothiophen-6-yl)pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[[1-(2,3-difluoro-1-benzothiophen-6-yl)pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[[1-(2,3-difluoro-1-benzothiophen-6-yl)pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol is OC[C@@H](O)CNc1nnc(-c2ccc3c(F)c(F)sc3c2)c2ccncc12.
What is the InChIKey of (2S)-3-[[1-(2,3-difluoro-1-benzothiophen-6-yl)pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol?
The InChIKey is ICRSFGAATFJQDQ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14F2N4O2S/c19-15-12-2-1-9(5-14(12)27-17(15)20)16-11-3-4-21-7-13(11)18(24-23-16)22-6-10(26)8-25/h1-5,7,10,25-26H,6,8H2,(H,22,24)/t10-/m0/s1.
What are the key properties of (2S)-3-[[1-(2,3-difluoro-1-benzothiophen-6-yl)pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol?
(2S)-3-[[1-(2,3-difluoro-1-benzothiophen-6-yl)pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol has a molecular weight of 388.40 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[1-(2,3-difluoro-1-benzothiophen-6-yl)pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol is sourced from PubChem (CID 178035680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).