ethyl 4-[4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoyl]piperazine-1-carboxylate

C23H31N5O5S — CID 46503216

IUPACethyl 4-[4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)CC1
InChIInChI=1S/C23H31N5O5S/c1-2-33-23(32)27-12-10-26(11-13-27)19(30)8-5-9-24-18(29)14-28-15-25-21-20(22(28)31)16-6-3-4-7-17(16)34-21/h15H,2-14H2,1H3,(H,24,29)
InChIKeyUGOSODQUGZNXFX-UHFFFAOYSA-N
MW489.60 g/mol
LogP1.53
Rot. Bonds7

About ethyl 4-[4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoyl]piperazine-1-carboxylate

ethyl 4-[4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoyl]piperazine-1-carboxylate (PubChem CID 46503216) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is ethyl 4-[4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoyl]piperazine-1-carboxylate
PubChem CID46503216
Molecular FormulaC23H31N5O5S
Molecular Weight489.60 g/mol
Exact Mass489.20
IUPAC Nameethyl 4-[4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)CC1
InChIInChI=1S/C23H31N5O5S/c1-2-33-23(32)27-12-10-26(11-13-27)19(30)8-5-9-24-18(29)14-28-15-25-21-20(22(28)31)16-6-3-4-7-17(16)34-21/h15H,2-14H2,1H3,(H,24,29)
InChIKeyUGOSODQUGZNXFX-UHFFFAOYSA-N
XLogP1.53
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-butyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 2076464
ethyl 4-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate
CID 18195185
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 6621015
N-(4-fluorophenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide
CID 22333752
ethyl 1-[2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetyl]piperidine-4-carboxylate
CID 112772818
ethyl 4-[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]piperazine-1-carboxylate
CID 46642324
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide
CID 92652918
N-methyl-2-[[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]amino]acetamide
CID 8576927
N-[2-(2-methylphenyl)ethyl]-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
CID 112795644
N-(2,4-dimethoxyphenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide
CID 22333756
3-(2-oxo-2-piperazin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39161643
ethyl 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 8891569

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoyl]piperazine-1-carboxylate (CID 46503216) is ethyl 4-[4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)CC1.
What is the InChIKey of ethyl 4-[4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoyl]piperazine-1-carboxylate?
The InChIKey is UGOSODQUGZNXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-2-33-23(32)27-12-10-26(11-13-27)19(30)8-5-9-24-18(29)14-28-15-25-21-20(22(28)31)16-6-3-4-7-17(16)34-21/h15H,2-14H2,1H3,(H,24,29).
What are the key properties of ethyl 4-[4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoyl]piperazine-1-carboxylate?
ethyl 4-[4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoyl]piperazine-1-carboxylate has a molecular weight of 489.60 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 46503216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).