3-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile

C23H24N6O3S3 — CID 22710708

IUPAC3-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile
SMILESC#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)SCN5)C(CCC#N)C3)sc2c1
InChIInChI=1S/C23H24N6O3S3/c1-2-16-5-6-17-13-21(34-20(17)12-16)35(31,32)27-10-11-28(18(14-27)4-3-8-24)23(30)29-9-7-19-22(26-29)33-15-25-19/h1,5-6,12-13,18,25-26H,3-4,7,9-11,14-15H2
InChIKeyMVTPIXWASSBROZ-UHFFFAOYSA-N
MW528.69 g/mol
LogP2.65
Rot. Bonds4

About 3-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile

3-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile (PubChem CID 22710708) has the molecular formula C23H24N6O3S3 and a molecular weight of 528.69 g/mol. Its IUPAC name is 3-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile
PubChem CID22710708
Molecular FormulaC23H24N6O3S3
Molecular Weight528.69 g/mol
Exact Mass528.11
IUPAC Name3-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile
SMILESC#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)SCN5)C(CCC#N)C3)sc2c1
InChIInChI=1S/C23H24N6O3S3/c1-2-16-5-6-17-13-21(34-20(17)12-16)35(31,32)27-10-11-28(18(14-27)4-3-8-24)23(30)29-9-7-19-22(26-29)33-15-25-19/h1,5-6,12-13,18,25-26H,3-4,7,9-11,14-15H2
InChIKeyMVTPIXWASSBROZ-UHFFFAOYSA-N
XLogP2.65
TPSA108.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.69
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile?
The IUPAC name of 3-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile (CID 22710708) is 3-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile?
The canonical SMILES for 3-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile is C#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)SCN5)C(CCC#N)C3)sc2c1.
What is the InChIKey of 3-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile?
The InChIKey is MVTPIXWASSBROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S3/c1-2-16-5-6-17-13-21(34-20(17)12-16)35(31,32)27-10-11-28(18(14-27)4-3-8-24)23(30)29-9-7-19-22(26-29)33-15-25-19/h1,5-6,12-13,18,25-26H,3-4,7,9-11,14-15H2.
What are the key properties of 3-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile?
3-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile has a molecular weight of 528.69 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile is sourced from PubChem (CID 22710708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).