ethyl 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanylacetate

C22H25N3O4S — CID 3592298

IUPACethyl 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(NCCc2ccc(OC)c(OC)c2)c2ccccc2n1
InChIInChI=1S/C22H25N3O4S/c1-4-29-20(26)14-30-22-24-17-8-6-5-7-16(17)21(25-22)23-12-11-15-9-10-18(27-2)19(13-15)28-3/h5-10,13H,4,11-12,14H2,1-3H3,(H,23,24,25)
InChIKeyFHKUNPPIIQVPBA-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.96
Rot. Bonds10

About ethyl 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanylacetate

ethyl 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanylacetate (PubChem CID 3592298) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is ethyl 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanylacetate
PubChem CID3592298
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Nameethyl 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(NCCc2ccc(OC)c(OC)c2)c2ccccc2n1
InChIInChI=1S/C22H25N3O4S/c1-4-29-20(26)14-30-22-24-17-8-6-5-7-16(17)21(25-22)23-12-11-15-9-10-18(27-2)19(13-15)28-3/h5-10,13H,4,11-12,14H2,1-3H3,(H,23,24,25)
InChIKeyFHKUNPPIIQVPBA-UHFFFAOYSA-N
XLogP3.96
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-propylquinazoline-2,4-diamine
CID 91966287
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide
CID 6616460
ethyl 4-[2-(3,4-diethoxyphenyl)ethylamino]quinazoline-2-carboxylate
CID 46349594
ethyl 2-(4-aminoquinazolin-2-yl)sulfanylacetate
CID 45482820
N-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-amine
CID 701177
N-(3-methoxypropyl)-2-[4-(2-phenylethylamino)quinazolin-2-yl]sulfanylacetamide
CID 3630954
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-yl)quinazolin-4-amine
CID 91964296
2-(3-chlorothiophen-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-amine
CID 91964583
ethyl 3-[(2-chloroquinazolin-4-yl)amino]propanoate
CID 62477868
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484643
ethyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]benzo[h]quinolin-1-ium-3-carboxylate
CID 6973336
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7133917

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanylacetate (CID 3592298) is ethyl 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanylacetate is CCOC(=O)CSc1nc(NCCc2ccc(OC)c(OC)c2)c2ccccc2n1.
What is the InChIKey of ethyl 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanylacetate?
The InChIKey is FHKUNPPIIQVPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-4-29-20(26)14-30-22-24-17-8-6-5-7-16(17)21(25-22)23-12-11-15-9-10-18(27-2)19(13-15)28-3/h5-10,13H,4,11-12,14H2,1-3H3,(H,23,24,25).
What are the key properties of ethyl 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanylacetate?
ethyl 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanylacetate has a molecular weight of 427.53 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanylacetate is sourced from PubChem (CID 3592298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).