ethyl 4-[2-[[(3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-8-yl)amino]methyl]phenyl]piperazine-1-carboxylate

C25H29N7O2S — CID 23292974

IUPACethyl 4-[2-[[(3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-8-yl)amino]methyl]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccccc2CNc2ncnc3cc4c(cc23)[nH]c(=S)n4CC)CC1
InChIInChI=1S/C25H29N7O2S/c1-3-32-22-14-19-18(13-20(22)29-24(32)35)23(28-16-27-19)26-15-17-7-5-6-8-21(17)30-9-11-31(12-10-30)25(33)34-4-2/h5-8,13-14,16H,3-4,9-12,15H2,1-2H3,(H,29,35)(H,26,27,28)
InChIKeyUHMYMQWTZGGGHI-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.55
Rot. Bonds6

About ethyl 4-[2-[[(3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-8-yl)amino]methyl]phenyl]piperazine-1-carboxylate

ethyl 4-[2-[[(3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-8-yl)amino]methyl]phenyl]piperazine-1-carboxylate (PubChem CID 23292974) has the molecular formula C25H29N7O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is ethyl 4-[2-[[(3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-8-yl)amino]methyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[(3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-8-yl)amino]methyl]phenyl]piperazine-1-carboxylate
PubChem CID23292974
Molecular FormulaC25H29N7O2S
Molecular Weight491.62 g/mol
Exact Mass491.21
IUPAC Nameethyl 4-[2-[[(3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-8-yl)amino]methyl]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccccc2CNc2ncnc3cc4c(cc23)[nH]c(=S)n4CC)CC1
InChIInChI=1S/C25H29N7O2S/c1-3-32-22-14-19-18(13-20(22)29-24(32)35)23(28-16-27-19)26-15-17-7-5-6-8-21(17)30-9-11-31(12-10-30)25(33)34-4-2/h5-8,13-14,16H,3-4,9-12,15H2,1-2H3,(H,29,35)(H,26,27,28)
InChIKeyUHMYMQWTZGGGHI-UHFFFAOYSA-N
XLogP4.55
TPSA91.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-8-(thiophen-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione
CID 57098572
3-ethyl-8-(2-pyridin-2-ylethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride
CID 22921729
8-[[2-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-ethyl-1H-imidazo[4,5-g]quinazolin-2-one
CID 21465406
3-ethyl-8-[[2-(2-piperidin-1-ylethoxy)phenyl]methylamino]-1H-imidazo[4,5-g]quinazolin-2-one
CID 67693856
3-ethyl-8-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-1H-imidazo[4,5-g]quinazolin-2-one
CID 67693939
3-ethyl-8-(oxolan-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione
CID 57041769
8-(4-benzylpiperidin-1-yl)-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione
CID 22921827
3-ethyl-8-piperidin-1-yl-1H-imidazo[4,5-g]quinazoline-2-thione
CID 22921780
3-ethyl-8-[[phenyl(pyridin-2-yl)methyl]amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride
CID 22921934
8-(2-bicyclo[2.2.1]heptanylamino)-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione
CID 22921762
3-ethyl-8-[(4-methoxyphenyl)methylamino]-1H-imidazo[4,5-g]quinazolin-2-one;hydrochloride
CID 22921774
3-ethyl-8-[[4-(methylamino)phenyl]methylamino]-1H-imidazo[4,5-g]quinazolin-2-one
CID 15480528

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[(3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-8-yl)amino]methyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[(3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-8-yl)amino]methyl]phenyl]piperazine-1-carboxylate (CID 23292974) is ethyl 4-[2-[[(3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-8-yl)amino]methyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[(3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-8-yl)amino]methyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[(3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-8-yl)amino]methyl]phenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccccc2CNc2ncnc3cc4c(cc23)[nH]c(=S)n4CC)CC1.
What is the InChIKey of ethyl 4-[2-[[(3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-8-yl)amino]methyl]phenyl]piperazine-1-carboxylate?
The InChIKey is UHMYMQWTZGGGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2S/c1-3-32-22-14-19-18(13-20(22)29-24(32)35)23(28-16-27-19)26-15-17-7-5-6-8-21(17)30-9-11-31(12-10-30)25(33)34-4-2/h5-8,13-14,16H,3-4,9-12,15H2,1-2H3,(H,29,35)(H,26,27,28).
What are the key properties of ethyl 4-[2-[[(3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-8-yl)amino]methyl]phenyl]piperazine-1-carboxylate?
ethyl 4-[2-[[(3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-8-yl)amino]methyl]phenyl]piperazine-1-carboxylate has a molecular weight of 491.62 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[(3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-8-yl)amino]methyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 23292974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).