(4-methylpiperazin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone

C28H25N5O2S — CID 59262837

IUPAC(4-methylpiperazin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESCN1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(Oc6ccccc6)c5)nc43)s2)CC1
InChIInChI=1S/C28H25N5O2S/c1-32-12-14-33(15-13-32)27(34)25-17-23-24(36-25)11-10-19-18-29-28(31-26(19)23)30-20-6-5-9-22(16-20)35-21-7-3-2-4-8-21/h2-11,16-18H,12-15H2,1H3,(H,29,30,31)
InChIKeyOQZRGHDPDFAUGN-UHFFFAOYSA-N
MW495.61 g/mol
LogP5.77
Rot. Bonds5

About (4-methylpiperazin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone

(4-methylpiperazin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone (PubChem CID 59262837) has the molecular formula C28H25N5O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone
PubChem CID59262837
Molecular FormulaC28H25N5O2S
Molecular Weight495.61 g/mol
Exact Mass495.17
IUPAC Name(4-methylpiperazin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESCN1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(Oc6ccccc6)c5)nc43)s2)CC1
InChIInChI=1S/C28H25N5O2S/c1-32-12-14-33(15-13-32)27(34)25-17-23-24(36-25)11-10-19-18-29-28(31-26(19)23)30-20-6-5-9-22(16-20)35-21-7-3-2-4-8-21/h2-11,16-18H,12-15H2,1H3,(H,29,30,31)
InChIKeyOQZRGHDPDFAUGN-UHFFFAOYSA-N
XLogP5.77
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone (CID 59262837) is (4-methylpiperazin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone is CN1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(Oc6ccccc6)c5)nc43)s2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The InChIKey is OQZRGHDPDFAUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2S/c1-32-12-14-33(15-13-32)27(34)25-17-23-24(36-25)11-10-19-18-29-28(31-26(19)23)30-20-6-5-9-22(16-20)35-21-7-3-2-4-8-21/h2-11,16-18H,12-15H2,1H3,(H,29,30,31).
What are the key properties of (4-methylpiperazin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
(4-methylpiperazin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone has a molecular weight of 495.61 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone is sourced from PubChem (CID 59262837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).