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

C22H22N6O3S2 — CID 59262631

IUPAC3-[[8-(4-methylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide
SMILESCN1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(N)(=O)=O)c5)nc43)s2)CC1
InChIInChI=1S/C22H22N6O3S2/c1-27-7-9-28(10-8-27)21(29)19-12-17-18(32-19)6-5-14-13-24-22(26-20(14)17)25-15-3-2-4-16(11-15)33(23,30)31/h2-6,11-13H,7-10H2,1H3,(H2,23,30,31)(H,24,25,26)
InChIKeyIKPUGCDCURGFNX-UHFFFAOYSA-N
MW482.59 g/mol
LogP2.62
Rot. Bonds4

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

3-[[8-(4-methylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide (PubChem CID 59262631) has the molecular formula C22H22N6O3S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 3-[[8-(4-methylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[8-(4-methylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide
PubChem CID59262631
Molecular FormulaC22H22N6O3S2
Molecular Weight482.59 g/mol
Exact Mass482.12
IUPAC Name3-[[8-(4-methylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide
SMILESCN1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(N)(=O)=O)c5)nc43)s2)CC1
InChIInChI=1S/C22H22N6O3S2/c1-27-7-9-28(10-8-27)21(29)19-12-17-18(32-19)6-5-14-13-24-22(26-20(14)17)25-15-3-2-4-16(11-15)33(23,30)31/h2-6,11-13H,7-10H2,1H3,(H2,23,30,31)(H,24,25,26)
InChIKeyIKPUGCDCURGFNX-UHFFFAOYSA-N
XLogP2.62
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-(4-methylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[8-(4-methylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide (CID 59262631) is 3-[[8-(4-methylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[8-(4-methylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[8-(4-methylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide is CN1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(N)(=O)=O)c5)nc43)s2)CC1.
What is the InChIKey of 3-[[8-(4-methylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide?
The InChIKey is IKPUGCDCURGFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S2/c1-27-7-9-28(10-8-27)21(29)19-12-17-18(32-19)6-5-14-13-24-22(26-20(14)17)25-15-3-2-4-16(11-15)33(23,30)31/h2-6,11-13H,7-10H2,1H3,(H2,23,30,31)(H,24,25,26).
What are the key properties of 3-[[8-(4-methylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide?
3-[[8-(4-methylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide has a molecular weight of 482.59 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(4-methylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 59262631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).