ethyl 4-[[2-[[4-oxo-6-[(1R)-1-phenylethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate

C26H28N4O4S — CID 135958660

IUPACethyl 4-[[2-[[4-oxo-6-[(1R)-1-phenylethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN([C@H](C)c2ccccc2)CC3)cc1
InChIInChI=1S/C26H28N4O4S/c1-3-34-25(33)19-9-11-20(12-10-19)27-23(31)16-35-26-28-22-13-14-30(15-21(22)24(32)29-26)17(2)18-7-5-4-6-8-18/h4-12,17H,3,13-16H2,1-2H3,(H,27,31)(H,28,29,32)/t17-/m1/s1
InChIKeyQOTWRXQGILNXSH-QGZVFWFLSA-N
MW492.60 g/mol
LogP3.80
Rot. Bonds8

About ethyl 4-[[2-[[4-oxo-6-[(1R)-1-phenylethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[4-oxo-6-[(1R)-1-phenylethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 135958660) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is ethyl 4-[[2-[[4-oxo-6-[(1R)-1-phenylethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[4-oxo-6-[(1R)-1-phenylethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID135958660
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Nameethyl 4-[[2-[[4-oxo-6-[(1R)-1-phenylethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN([C@H](C)c2ccccc2)CC3)cc1
InChIInChI=1S/C26H28N4O4S/c1-3-34-25(33)19-9-11-20(12-10-19)27-23(31)16-35-26-28-22-13-14-30(15-21(22)24(32)29-26)17(2)18-7-5-4-6-8-18/h4-12,17H,3,13-16H2,1-2H3,(H,27,31)(H,28,29,32)/t17-/m1/s1
InChIKeyQOTWRXQGILNXSH-QGZVFWFLSA-N
XLogP3.80
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[[4-oxo-6-[(1R)-1-phenylethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135631445
ethyl 3-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135888113
ethyl 4-[[2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 3360464
2-[[6-[(2-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 135631250
N-(4-ethoxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135546859
2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 135999067
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 135631318
N-(4-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135810191
2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 135922219
2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 135999115
2-[[6-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 135914952

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[4-oxo-6-[(1R)-1-phenylethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[4-oxo-6-[(1R)-1-phenylethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate (CID 135958660) is ethyl 4-[[2-[[4-oxo-6-[(1R)-1-phenylethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[4-oxo-6-[(1R)-1-phenylethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[4-oxo-6-[(1R)-1-phenylethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN([C@H](C)c2ccccc2)CC3)cc1.
What is the InChIKey of ethyl 4-[[2-[[4-oxo-6-[(1R)-1-phenylethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is QOTWRXQGILNXSH-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-3-34-25(33)19-9-11-20(12-10-19)27-23(31)16-35-26-28-22-13-14-30(15-21(22)24(32)29-26)17(2)18-7-5-4-6-8-18/h4-12,17H,3,13-16H2,1-2H3,(H,27,31)(H,28,29,32)/t17-/m1/s1.
What are the key properties of ethyl 4-[[2-[[4-oxo-6-[(1R)-1-phenylethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[4-oxo-6-[(1R)-1-phenylethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 492.60 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[4-oxo-6-[(1R)-1-phenylethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 135958660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).