(3,5-dimethylpiperazin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone

C24H25N5O3S2 — CID 59262716

IUPAC(3,5-dimethylpiperazin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESCC1CN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(C)(=O)=O)c5)nc43)s2)CC(C)N1
InChIInChI=1S/C24H25N5O3S2/c1-14-12-29(13-15(2)26-14)23(30)21-10-19-20(33-21)8-7-16-11-25-24(28-22(16)19)27-17-5-4-6-18(9-17)34(3,31)32/h4-11,14-15,26H,12-13H2,1-3H3,(H,25,27,28)
InChIKeyRFLNOILRYSUUFP-UHFFFAOYSA-N
MW495.63 g/mol
LogP3.81
Rot. Bonds4

About (3,5-dimethylpiperazin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone

(3,5-dimethylpiperazin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone (PubChem CID 59262716) has the molecular formula C24H25N5O3S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is (3,5-dimethylpiperazin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethylpiperazin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
PubChem CID59262716
Molecular FormulaC24H25N5O3S2
Molecular Weight495.63 g/mol
Exact Mass495.14
IUPAC Name(3,5-dimethylpiperazin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESCC1CN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(C)(=O)=O)c5)nc43)s2)CC(C)N1
InChIInChI=1S/C24H25N5O3S2/c1-14-12-29(13-15(2)26-14)23(30)21-10-19-20(33-21)8-7-16-11-25-24(28-22(16)19)27-17-5-4-6-18(9-17)34(3,31)32/h4-11,14-15,26H,12-13H2,1-3H3,(H,25,27,28)
InChIKeyRFLNOILRYSUUFP-UHFFFAOYSA-N
XLogP3.81
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylpiperazin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The IUPAC name of (3,5-dimethylpiperazin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone (CID 59262716) is (3,5-dimethylpiperazin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone.
What is the SMILES notation for (3,5-dimethylpiperazin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The canonical SMILES for (3,5-dimethylpiperazin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone is CC1CN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(C)(=O)=O)c5)nc43)s2)CC(C)N1.
What is the InChIKey of (3,5-dimethylpiperazin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The InChIKey is RFLNOILRYSUUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S2/c1-14-12-29(13-15(2)26-14)23(30)21-10-19-20(33-21)8-7-16-11-25-24(28-22(16)19)27-17-5-4-6-18(9-17)34(3,31)32/h4-11,14-15,26H,12-13H2,1-3H3,(H,25,27,28).
What are the key properties of (3,5-dimethylpiperazin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
(3,5-dimethylpiperazin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone has a molecular weight of 495.63 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylpiperazin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone is sourced from PubChem (CID 59262716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).