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

C22H20FN5OS — CID 59262783

IUPAC[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(F)c5)nc43)s2)CC1
InChIInChI=1S/C22H20FN5OS/c1-27-7-9-28(10-8-27)21(29)19-12-17-18(30-19)6-5-14-13-24-22(26-20(14)17)25-16-4-2-3-15(23)11-16/h2-6,11-13H,7-10H2,1H3,(H,24,25,26)
InChIKeyBNBNDOXKIFQKKL-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.11
Rot. Bonds3

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

[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 59262783) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is [2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID59262783
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC Name[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(F)c5)nc43)s2)CC1
InChIInChI=1S/C22H20FN5OS/c1-27-7-9-28(10-8-27)21(29)19-12-17-18(30-19)6-5-14-13-24-22(26-20(14)17)25-16-4-2-3-15(23)11-16/h2-6,11-13H,7-10H2,1H3,(H,24,25,26)
InChIKeyBNBNDOXKIFQKKL-UHFFFAOYSA-N
XLogP4.11
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]-(4-methylpiperazin-1-yl)methanone (CID 59262783) is [2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(F)c5)nc43)s2)CC1.
What is the InChIKey of [2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is BNBNDOXKIFQKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c1-27-7-9-28(10-8-27)21(29)19-12-17-18(30-19)6-5-14-13-24-22(26-20(14)17)25-16-4-2-3-15(23)11-16/h2-6,11-13H,7-10H2,1H3,(H,24,25,26).
What are the key properties of [2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]-(4-methylpiperazin-1-yl)methanone?
[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 421.50 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 59262783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).