4-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylamino)-N-[3-(dimethylamino)propyl]benzenesulfonamide

C21H25N5O2S2 — CID 46890388

IUPAC4-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylamino)-N-[3-(dimethylamino)propyl]benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccsc2CC3)cc1
InChIInChI=1S/C21H25N5O2S2/c1-26(2)12-3-11-23-30(27,28)17-7-5-16(6-8-17)24-21-22-14-15-4-9-19-18(10-13-29-19)20(15)25-21/h5-8,10,13-14,23H,3-4,9,11-12H2,1-2H3,(H,22,24,25)
InChIKeyQXKCVFCSUZQYJJ-UHFFFAOYSA-N
MW443.60 g/mol
LogP3.28
Rot. Bonds8

About 4-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylamino)-N-[3-(dimethylamino)propyl]benzenesulfonamide

4-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylamino)-N-[3-(dimethylamino)propyl]benzenesulfonamide (PubChem CID 46890388) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 4-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylamino)-N-[3-(dimethylamino)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylamino)-N-[3-(dimethylamino)propyl]benzenesulfonamide
PubChem CID46890388
Molecular FormulaC21H25N5O2S2
Molecular Weight443.60 g/mol
Exact Mass443.14
IUPAC Name4-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylamino)-N-[3-(dimethylamino)propyl]benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccsc2CC3)cc1
InChIInChI=1S/C21H25N5O2S2/c1-26(2)12-3-11-23-30(27,28)17-7-5-16(6-8-17)24-21-22-14-15-4-9-19-18(10-13-29-19)20(15)25-21/h5-8,10,13-14,23H,3-4,9,11-12H2,1-2H3,(H,22,24,25)
InChIKeyQXKCVFCSUZQYJJ-UHFFFAOYSA-N
XLogP3.28
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylamino)-N-[3-(dimethylamino)propyl]benzenesulfonamide with MolForge

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Related Compounds

3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide
CID 90466550
Flt3-IN-17
CID 164627080
3-((8-Phenylthieno(2,3-h)quinazolin-2-yl)amino)benzenesulfonamide
CID 53245699
N-(2-(dimethylamino)ethyl)-4-(4-(thiophen-3-yl)pyrimidin-2-ylamino)benzenesulfonamide
CID 46890320
N-(3-(dimethylamino)propyl)-4-(4-(thiophen-3-yl)pyrimidin-2-ylamino)benzenesulfonamide
CID 46890387
N-(2-hydroxyethyl)-4-(4-(thiophen-3-yl)pyrimidin-2-ylamino)benzenesulfonamide
CID 46890389
N-[3-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]phenyl]methanesulfonamide
CID 3233788
N-[3-[4-(thiophen-2-ylmethylamino)quinazolin-6-yl]phenyl]methanesulfonamide
CID 3233996
N-[3-[4-(thiophen-2-ylmethylamino)pyrimidin-5-yl]phenyl]methanesulfonamide
CID 3235369
4-(4-(5-Methylthiophen-2-yl)pyrimidin-2-ylamino)benzenesulfonamide
CID 11617172
N-(4-methylsulfinylphenyl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
CID 44354001
4-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylamino)-N-(2-(dimethylamino)ethyl)benzenesulfonamide
CID 46871627

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylamino)-N-[3-(dimethylamino)propyl]benzenesulfonamide?
The IUPAC name of 4-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylamino)-N-[3-(dimethylamino)propyl]benzenesulfonamide (CID 46890388) is 4-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylamino)-N-[3-(dimethylamino)propyl]benzenesulfonamide.
What is the SMILES notation for 4-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylamino)-N-[3-(dimethylamino)propyl]benzenesulfonamide?
The canonical SMILES for 4-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylamino)-N-[3-(dimethylamino)propyl]benzenesulfonamide is CN(C)CCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccsc2CC3)cc1.
What is the InChIKey of 4-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylamino)-N-[3-(dimethylamino)propyl]benzenesulfonamide?
The InChIKey is QXKCVFCSUZQYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c1-26(2)12-3-11-23-30(27,28)17-7-5-16(6-8-17)24-21-22-14-15-4-9-19-18(10-13-29-19)20(15)25-21/h5-8,10,13-14,23H,3-4,9,11-12H2,1-2H3,(H,22,24,25).
What are the key properties of 4-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylamino)-N-[3-(dimethylamino)propyl]benzenesulfonamide?
4-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylamino)-N-[3-(dimethylamino)propyl]benzenesulfonamide has a molecular weight of 443.60 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylamino)-N-[3-(dimethylamino)propyl]benzenesulfonamide is sourced from PubChem (CID 46890388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).