1-[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol

C24H27N5O2S — CID 90388458

IUPAC1-[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol
SMILESOC(C(O)[C@@H]1CCCN1c1ccc2ncc(-c3cc4ccccc4s3)n2n1)[C@@H]1CCCN1
InChIInChI=1S/C24H27N5O2S/c30-23(16-6-3-11-25-16)24(31)17-7-4-12-28(17)22-10-9-21-26-14-18(29(21)27-22)20-13-15-5-1-2-8-19(15)32-20/h1-2,5,8-10,13-14,16-17,23-25,30-31H,3-4,6-7,11-12H2/t16-,17-,23?,24?/m0/s1
InChIKeyFBWDRWKWKWAJNP-GAAJCNLQSA-N
MW449.58 g/mol
LogP3.05
Rot. Bonds5

About 1-[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol

1-[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol (PubChem CID 90388458) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol
PubChem CID90388458
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name1-[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol
SMILESOC(C(O)[C@@H]1CCCN1c1ccc2ncc(-c3cc4ccccc4s3)n2n1)[C@@H]1CCCN1
InChIInChI=1S/C24H27N5O2S/c30-23(16-6-3-11-25-16)24(31)17-7-4-12-28(17)22-10-9-21-26-14-18(29(21)27-22)20-13-15-5-1-2-8-19(15)32-20/h1-2,5,8-10,13-14,16-17,23-25,30-31H,3-4,6-7,11-12H2/t16-,17-,23?,24?/m0/s1
InChIKeyFBWDRWKWKWAJNP-GAAJCNLQSA-N
XLogP3.05
TPSA85.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol?
The IUPAC name of 1-[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol (CID 90388458) is 1-[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol?
The canonical SMILES for 1-[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol is OC(C(O)[C@@H]1CCCN1c1ccc2ncc(-c3cc4ccccc4s3)n2n1)[C@@H]1CCCN1.
What is the InChIKey of 1-[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol?
The InChIKey is FBWDRWKWKWAJNP-GAAJCNLQSA-N. The full InChI is InChI=1S/C24H27N5O2S/c30-23(16-6-3-11-25-16)24(31)17-7-4-12-28(17)22-10-9-21-26-14-18(29(21)27-22)20-13-15-5-1-2-8-19(15)32-20/h1-2,5,8-10,13-14,16-17,23-25,30-31H,3-4,6-7,11-12H2/t16-,17-,23?,24?/m0/s1.
What are the key properties of 1-[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol?
1-[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol has a molecular weight of 449.58 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol is sourced from PubChem (CID 90388458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).