ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate

C24H28N4O4S — CID 23289769

IUPACethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(NCc3ccc4c(c3)OCCO4)c3cc(C)sc3n2)CC1
InChIInChI=1S/C24H28N4O4S/c1-3-30-23(29)17-6-8-28(9-7-17)24-26-21(18-12-15(2)33-22(18)27-24)25-14-16-4-5-19-20(13-16)32-11-10-31-19/h4-5,12-13,17H,3,6-11,14H2,1-2H3,(H,25,26,27)
InChIKeyDJIVNHLJUHICOR-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.16
Rot. Bonds6

About ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate

ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 23289769) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID23289769
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Nameethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(NCc3ccc4c(c3)OCCO4)c3cc(C)sc3n2)CC1
InChIInChI=1S/C24H28N4O4S/c1-3-30-23(29)17-6-8-28(9-7-17)24-26-21(18-12-15(2)33-22(18)27-24)25-14-16-4-5-19-20(13-16)32-11-10-31-19/h4-5,12-13,17H,3,6-11,14H2,1-2H3,(H,25,26,27)
InChIKeyDJIVNHLJUHICOR-UHFFFAOYSA-N
XLogP4.16
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289765
ethyl 1-[4-[(3,4-dichlorophenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289723
ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate
CID 139838762
ethyl 1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289817
1-[6-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289451
1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 15840510
1-[6-chloro-4-[(3,4-dichlorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289716
ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride
CID 21184061
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18686800
ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate
CID 21183904
2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid
CID 141054931
ethyl 1-[6-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate
CID 88960249

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate (CID 23289769) is ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc(NCc3ccc4c(c3)OCCO4)c3cc(C)sc3n2)CC1.
What is the InChIKey of ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is DJIVNHLJUHICOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-3-30-23(29)17-6-8-28(9-7-17)24-26-21(18-12-15(2)33-22(18)27-24)25-14-16-4-5-19-20(13-16)32-11-10-31-19/h4-5,12-13,17H,3,6-11,14H2,1-2H3,(H,25,26,27).
What are the key properties of ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 468.58 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 23289769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).