[2-[2-(4-methoxyphenyl)ethylamino]-1,2-dihydrothieno[2,3-h]quinazolin-1-ium-8-yl]-piperazin-1-ylmethanone

C24H28N5O2S+ — CID 163474166

IUPAC[2-[2-(4-methoxyphenyl)ethylamino]-1,2-dihydrothieno[2,3-h]quinazolin-1-ium-8-yl]-piperazin-1-ylmethanone
SMILESCOc1ccc(CCNC2N=Cc3ccc4sc(C(=O)N5CCNCC5)cc4c3[NH2+]2)cc1
InChIInChI=1S/C24H27N5O2S/c1-31-18-5-2-16(3-6-18)8-9-26-24-27-15-17-4-7-20-19(22(17)28-24)14-21(32-20)23(30)29-12-10-25-11-13-29/h2-7,14-15,24-26,28H,8-13H2,1H3/p+1
InChIKeyBZADFXGBFOISGN-UHFFFAOYSA-O
MW450.59 g/mol
LogP1.70
Rot. Bonds6

About [2-[2-(4-methoxyphenyl)ethylamino]-1,2-dihydrothieno[2,3-h]quinazolin-1-ium-8-yl]-piperazin-1-ylmethanone

[2-[2-(4-methoxyphenyl)ethylamino]-1,2-dihydrothieno[2,3-h]quinazolin-1-ium-8-yl]-piperazin-1-ylmethanone (PubChem CID 163474166) has the molecular formula C24H28N5O2S+ and a molecular weight of 450.59 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethylamino]-1,2-dihydrothieno[2,3-h]quinazolin-1-ium-8-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[2-(4-methoxyphenyl)ethylamino]-1,2-dihydrothieno[2,3-h]quinazolin-1-ium-8-yl]-piperazin-1-ylmethanone
PubChem CID163474166
Molecular FormulaC24H28N5O2S+
Molecular Weight450.59 g/mol
Exact Mass450.20
IUPAC Name[2-[2-(4-methoxyphenyl)ethylamino]-1,2-dihydrothieno[2,3-h]quinazolin-1-ium-8-yl]-piperazin-1-ylmethanone
SMILESCOc1ccc(CCNC2N=Cc3ccc4sc(C(=O)N5CCNCC5)cc4c3[NH2+]2)cc1
InChIInChI=1S/C24H27N5O2S/c1-31-18-5-2-16(3-6-18)8-9-26-24-27-15-17-4-7-20-19(22(17)28-24)14-21(32-20)23(30)29-12-10-25-11-13-29/h2-7,14-15,24-26,28H,8-13H2,1H3/p+1
InChIKeyBZADFXGBFOISGN-UHFFFAOYSA-O
XLogP1.70
TPSA82.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-phenylethylamino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
CID 59262640
[6-[2-(methylamino)ethyl]naphthalen-2-yl]-piperazin-1-ylmethanone
CID 146407856
N-[2-(4-methoxyphenyl)ethyl]-2-piperazin-1-ylpropanamide
CID 43130632
3-[[2-(4-aminopiperidine-1-carbonyl)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;[2-[2-(4-methoxyphenyl)ethylamino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-[(4-methylsulfonylphenyl)methylamino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;3-[[2-(piperazine-1-carbonyl)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide
CID 158861665
1-[3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propan-2-one
CID 160610269
7-methoxy-3-(piperazine-1-carbonyl)chromen-2-one
CID 39161891
S-[(4-methoxyphenyl)methyl] piperazine-1-carbothioate;hydrochloride
CID 87713842
[4-[2-(4-methoxyphenyl)ethylamino]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208083
4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one
CID 82296397
2-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119577033
(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997914
2-(1,4-diazepan-1-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide
CID 43327503

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-1,2-dihydrothieno[2,3-h]quinazolin-1-ium-8-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-1,2-dihydrothieno[2,3-h]quinazolin-1-ium-8-yl]-piperazin-1-ylmethanone (CID 163474166) is [2-[2-(4-methoxyphenyl)ethylamino]-1,2-dihydrothieno[2,3-h]quinazolin-1-ium-8-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethylamino]-1,2-dihydrothieno[2,3-h]quinazolin-1-ium-8-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[2-(4-methoxyphenyl)ethylamino]-1,2-dihydrothieno[2,3-h]quinazolin-1-ium-8-yl]-piperazin-1-ylmethanone is COc1ccc(CCNC2N=Cc3ccc4sc(C(=O)N5CCNCC5)cc4c3[NH2+]2)cc1.
What is the InChIKey of [2-[2-(4-methoxyphenyl)ethylamino]-1,2-dihydrothieno[2,3-h]quinazolin-1-ium-8-yl]-piperazin-1-ylmethanone?
The InChIKey is BZADFXGBFOISGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27N5O2S/c1-31-18-5-2-16(3-6-18)8-9-26-24-27-15-17-4-7-20-19(22(17)28-24)14-21(32-20)23(30)29-12-10-25-11-13-29/h2-7,14-15,24-26,28H,8-13H2,1H3/p+1.
What are the key properties of [2-[2-(4-methoxyphenyl)ethylamino]-1,2-dihydrothieno[2,3-h]quinazolin-1-ium-8-yl]-piperazin-1-ylmethanone?
[2-[2-(4-methoxyphenyl)ethylamino]-1,2-dihydrothieno[2,3-h]quinazolin-1-ium-8-yl]-piperazin-1-ylmethanone has a molecular weight of 450.59 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxyphenyl)ethylamino]-1,2-dihydrothieno[2,3-h]quinazolin-1-ium-8-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 163474166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).