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

C21H20N6O3S2 — CID 59262654

IUPAC3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(C(=O)N5CCNCC5)cc4c3n2)c1
InChIInChI=1S/C21H20N6O3S2/c22-32(29,30)15-3-1-2-14(10-15)25-21-24-12-13-4-5-17-16(19(13)26-21)11-18(31-17)20(28)27-8-6-23-7-9-27/h1-5,10-12,23H,6-9H2,(H2,22,29,30)(H,24,25,26)
InChIKeyCJWZOYMEQDTLPD-UHFFFAOYSA-N
MW468.56 g/mol
LogP2.28
Rot. Bonds4

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

3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide (PubChem CID 59262654) has the molecular formula C21H20N6O3S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide
PubChem CID59262654
Molecular FormulaC21H20N6O3S2
Molecular Weight468.56 g/mol
Exact Mass468.10
IUPAC Name3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(C(=O)N5CCNCC5)cc4c3n2)c1
InChIInChI=1S/C21H20N6O3S2/c22-32(29,30)15-3-1-2-14(10-15)25-21-24-12-13-4-5-17-16(19(13)26-21)11-18(31-17)20(28)27-8-6-23-7-9-27/h1-5,10-12,23H,6-9H2,(H2,22,29,30)(H,24,25,26)
InChIKeyCJWZOYMEQDTLPD-UHFFFAOYSA-N
XLogP2.28
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide (CID 59262654) is 3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(C(=O)N5CCNCC5)cc4c3n2)c1.
What is the InChIKey of 3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide?
The InChIKey is CJWZOYMEQDTLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S2/c22-32(29,30)15-3-1-2-14(10-15)25-21-24-12-13-4-5-17-16(19(13)26-21)11-18(31-17)20(28)27-8-6-23-7-9-27/h1-5,10-12,23H,6-9H2,(H2,22,29,30)(H,24,25,26).
What are the key properties of 3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide?
3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide has a molecular weight of 468.56 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 59262654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).