3-[[8-[(4-acetylpiperazin-1-yl)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide

C23H24N6O3S2 — CID 59262651

IUPAC3-[[8-[(4-acetylpiperazin-1-yl)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide
SMILESCC(=O)N1CCN(Cc2cc3c(ccc4cnc(Nc5cccc(S(N)(=O)=O)c5)nc43)s2)CC1
InChIInChI=1S/C23H24N6O3S2/c1-15(30)29-9-7-28(8-10-29)14-18-12-20-21(33-18)6-5-16-13-25-23(27-22(16)20)26-17-3-2-4-19(11-17)34(24,31)32/h2-6,11-13H,7-10,14H2,1H3,(H2,24,31,32)(H,25,26,27)
InChIKeyVJWIKKKMZKABHQ-UHFFFAOYSA-N
MW496.62 g/mol
LogP2.90
Rot. Bonds5

About 3-[[8-[(4-acetylpiperazin-1-yl)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide

3-[[8-[(4-acetylpiperazin-1-yl)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide (PubChem CID 59262651) has the molecular formula C23H24N6O3S2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 3-[[8-[(4-acetylpiperazin-1-yl)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[8-[(4-acetylpiperazin-1-yl)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide
PubChem CID59262651
Molecular FormulaC23H24N6O3S2
Molecular Weight496.62 g/mol
Exact Mass496.14
IUPAC Name3-[[8-[(4-acetylpiperazin-1-yl)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide
SMILESCC(=O)N1CCN(Cc2cc3c(ccc4cnc(Nc5cccc(S(N)(=O)=O)c5)nc43)s2)CC1
InChIInChI=1S/C23H24N6O3S2/c1-15(30)29-9-7-28(8-10-29)14-18-12-20-21(33-18)6-5-16-13-25-23(27-22(16)20)26-17-3-2-4-19(11-17)34(24,31)32/h2-6,11-13H,7-10,14H2,1H3,(H2,24,31,32)(H,25,26,27)
InChIKeyVJWIKKKMZKABHQ-UHFFFAOYSA-N
XLogP2.90
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-[(4-acetylpiperazin-1-yl)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[8-[(4-acetylpiperazin-1-yl)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide (CID 59262651) is 3-[[8-[(4-acetylpiperazin-1-yl)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[8-[(4-acetylpiperazin-1-yl)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[8-[(4-acetylpiperazin-1-yl)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide is CC(=O)N1CCN(Cc2cc3c(ccc4cnc(Nc5cccc(S(N)(=O)=O)c5)nc43)s2)CC1.
What is the InChIKey of 3-[[8-[(4-acetylpiperazin-1-yl)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide?
The InChIKey is VJWIKKKMZKABHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S2/c1-15(30)29-9-7-28(8-10-29)14-18-12-20-21(33-18)6-5-16-13-25-23(27-22(16)20)26-17-3-2-4-19(11-17)34(24,31)32/h2-6,11-13H,7-10,14H2,1H3,(H2,24,31,32)(H,25,26,27).
What are the key properties of 3-[[8-[(4-acetylpiperazin-1-yl)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide?
3-[[8-[(4-acetylpiperazin-1-yl)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide has a molecular weight of 496.62 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-[(4-acetylpiperazin-1-yl)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 59262651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).