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

C27H32N4O4S — CID 23289817

IUPACethyl 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
SMILESCCOC(=O)C1CCN(c2nc(NCCc3ccc4c(c3)OCO4)c3c4c(sc3n2)CCCC4)CC1
InChIInChI=1S/C27H32N4O4S/c1-2-33-26(32)18-10-13-31(14-11-18)27-29-24(23-19-5-3-4-6-22(19)36-25(23)30-27)28-12-9-17-7-8-20-21(15-17)35-16-34-20/h7-8,15,18H,2-6,9-14,16H2,1H3,(H,28,29,30)
InChIKeyBCHVCCBSEWHKKB-UHFFFAOYSA-N
MW508.64 g/mol
LogP4.73
Rot. Bonds7

About 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

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 (PubChem CID 23289817) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID23289817
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC Nameethyl 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
SMILESCCOC(=O)C1CCN(c2nc(NCCc3ccc4c(c3)OCO4)c3c4c(sc3n2)CCCC4)CC1
InChIInChI=1S/C27H32N4O4S/c1-2-33-26(32)18-10-13-31(14-11-18)27-29-24(23-19-5-3-4-6-22(19)36-25(23)30-27)28-12-9-17-7-8-20-21(15-17)35-16-34-20/h7-8,15,18H,2-6,9-14,16H2,1H3,(H,28,29,30)
InChIKeyBCHVCCBSEWHKKB-UHFFFAOYSA-N
XLogP4.73
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289811
ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289769
1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 15840510
ethyl 4-(1,3-benzodioxol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 6615599
methyl 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoate
CID 18378934
ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate
CID 139838762
2-[4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid
CID 18378857
ethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289765
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701352
4-(1,3-benzodioxol-5-ylmethylsulfanyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1177212
ethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 5048246
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1CCN(c2nc(NCCc3ccc4c(c3)OCO4)c3c4c(sc3n2)CCCC4)CC1.
What is the InChIKey of 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?
The InChIKey is BCHVCCBSEWHKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-2-33-26(32)18-10-13-31(14-11-18)27-29-24(23-19-5-3-4-6-22(19)36-25(23)30-27)28-12-9-17-7-8-20-21(15-17)35-16-34-20/h7-8,15,18H,2-6,9-14,16H2,1H3,(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 508.64 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23289817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).