piperazin-1-yl-[2-(3-pyridin-3-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone

C26H22N6OS — CID 59262756

IUPACpiperazin-1-yl-[2-(3-pyridin-3-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESO=C(c1cc2c(ccc3cnc(Nc4cccc(-c5cccnc5)c4)nc32)s1)N1CCNCC1
InChIInChI=1S/C26H22N6OS/c33-25(32-11-9-27-10-12-32)23-14-21-22(34-23)7-6-19-16-29-26(31-24(19)21)30-20-5-1-3-17(13-20)18-4-2-8-28-15-18/h1-8,13-16,27H,9-12H2,(H,29,30,31)
InChIKeyCWQNUMXMJXKVJK-UHFFFAOYSA-N
MW466.57 g/mol
LogP4.70
Rot. Bonds4

About piperazin-1-yl-[2-(3-pyridin-3-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone

piperazin-1-yl-[2-(3-pyridin-3-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone (PubChem CID 59262756) has the molecular formula C26H22N6OS and a molecular weight of 466.57 g/mol. Its IUPAC name is piperazin-1-yl-[2-(3-pyridin-3-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone.

Molecular Properties

Compound Namepiperazin-1-yl-[2-(3-pyridin-3-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
PubChem CID59262756
Molecular FormulaC26H22N6OS
Molecular Weight466.57 g/mol
Exact Mass466.16
IUPAC Namepiperazin-1-yl-[2-(3-pyridin-3-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESO=C(c1cc2c(ccc3cnc(Nc4cccc(-c5cccnc5)c4)nc32)s1)N1CCNCC1
InChIInChI=1S/C26H22N6OS/c33-25(32-11-9-27-10-12-32)23-14-21-22(34-23)7-6-19-16-29-26(31-24(19)21)30-20-5-1-3-17(13-20)18-4-2-8-28-15-18/h1-8,13-16,27H,9-12H2,(H,29,30,31)
InChIKeyCWQNUMXMJXKVJK-UHFFFAOYSA-N
XLogP4.70
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of piperazin-1-yl-[2-(3-pyridin-3-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The IUPAC name of piperazin-1-yl-[2-(3-pyridin-3-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone (CID 59262756) is piperazin-1-yl-[2-(3-pyridin-3-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone.
What is the SMILES notation for piperazin-1-yl-[2-(3-pyridin-3-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The canonical SMILES for piperazin-1-yl-[2-(3-pyridin-3-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone is O=C(c1cc2c(ccc3cnc(Nc4cccc(-c5cccnc5)c4)nc32)s1)N1CCNCC1.
What is the InChIKey of piperazin-1-yl-[2-(3-pyridin-3-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The InChIKey is CWQNUMXMJXKVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6OS/c33-25(32-11-9-27-10-12-32)23-14-21-22(34-23)7-6-19-16-29-26(31-24(19)21)30-20-5-1-3-17(13-20)18-4-2-8-28-15-18/h1-8,13-16,27H,9-12H2,(H,29,30,31).
What are the key properties of piperazin-1-yl-[2-(3-pyridin-3-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
piperazin-1-yl-[2-(3-pyridin-3-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone has a molecular weight of 466.57 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-yl-[2-(3-pyridin-3-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone is sourced from PubChem (CID 59262756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).