ethyl 3-phenyl-2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]propanoate

C23H25N3O3S2 — CID 4714209

IUPACethyl 3-phenyl-2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]propanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)CSc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C23H25N3O3S2/c1-2-29-23(28)17(12-15-8-4-3-5-9-15)26-19(27)13-30-21-20-16-10-6-7-11-18(16)31-22(20)25-14-24-21/h3-5,8-9,14,17H,2,6-7,10-13H2,1H3,(H,26,27)
InChIKeyPAZRAOZFYZNYIL-UHFFFAOYSA-N
MW455.61 g/mol
LogP3.95
Rot. Bonds8

About ethyl 3-phenyl-2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]propanoate

ethyl 3-phenyl-2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]propanoate (PubChem CID 4714209) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is ethyl 3-phenyl-2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-phenyl-2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]propanoate
PubChem CID4714209
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC Nameethyl 3-phenyl-2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]propanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)CSc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C23H25N3O3S2/c1-2-29-23(28)17(12-15-8-4-3-5-9-15)26-19(27)13-30-21-20-16-10-6-7-11-18(16)31-22(20)25-14-24-21/h3-5,8-9,14,17H,2,6-7,10-13H2,1H3,(H,26,27)
InChIKeyPAZRAOZFYZNYIL-UHFFFAOYSA-N
XLogP3.95
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-phenyl-2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]propanoate with MolForge

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Related Compounds

N-(4-phenylbutan-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4809706
N-[(2S)-2-phenylpropyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7886240
2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-3-phenylpropanoic acid
CID 3360520
2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7886250
methyl (2S,3R)-3-methyl-2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]pentanoate
CID 8577658
N-benzyl-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7886472
N-(2-ethoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4809707
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 8577685
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 8577687
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 3486879
N-[(3-methoxyphenyl)methyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 7558211
N-[[(2R)-butan-2-yl]carbamoyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 7887004

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-phenyl-2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]propanoate (CID 4714209) is ethyl 3-phenyl-2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-phenyl-2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-phenyl-2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]propanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)CSc1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of ethyl 3-phenyl-2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]propanoate?
The InChIKey is PAZRAOZFYZNYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-2-29-23(28)17(12-15-8-4-3-5-9-15)26-19(27)13-30-21-20-16-10-6-7-11-18(16)31-22(20)25-14-24-21/h3-5,8-9,14,17H,2,6-7,10-13H2,1H3,(H,26,27).
What are the key properties of ethyl 3-phenyl-2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]propanoate?
ethyl 3-phenyl-2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]propanoate has a molecular weight of 455.61 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]propanoate is sourced from PubChem (CID 4714209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).