ethyl 2-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate

C22H27N3O5S — CID 41246186

IUPACethyl 2-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc(=O)n(CCCO)c2c1CCCC2
InChIInChI=1S/C22H27N3O5S/c1-2-30-21(28)15-8-3-5-10-17(15)23-19(27)14-31-20-16-9-4-6-11-18(16)25(12-7-13-26)22(29)24-20/h3,5,8,10,26H,2,4,6-7,9,11-14H2,1H3,(H,23,27)
InChIKeySDWNBNLPZNZBPG-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.41
Rot. Bonds9

About ethyl 2-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate

ethyl 2-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 41246186) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is ethyl 2-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID41246186
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Nameethyl 2-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc(=O)n(CCCO)c2c1CCCC2
InChIInChI=1S/C22H27N3O5S/c1-2-30-21(28)15-8-3-5-10-17(15)23-19(27)14-31-20-16-9-4-6-11-18(16)25(12-7-13-26)22(29)24-20/h3,5,8,10,26H,2,4,6-7,9,11-14H2,1H3,(H,23,27)
InChIKeySDWNBNLPZNZBPG-UHFFFAOYSA-N
XLogP2.41
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(2-chlorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41246286
ethyl 2-[[2-[[1-(furan-2-ylmethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]amino]benzoate
CID 42524666
2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 41245977
methyl 4-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate
CID 41246184
2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 41017805
2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 41246151
N-(4-fluorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41246182
N-(4-butylphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41246055
N-(3-fluoro-4-methylphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41246237
N-(2,4-dimethoxyphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41246005
3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium
CID 7588183
N-(1,3-benzothiazol-2-yl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41246207

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate (CID 41246186) is ethyl 2-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nc(=O)n(CCCO)c2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is SDWNBNLPZNZBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-2-30-21(28)15-8-3-5-10-17(15)23-19(27)14-31-20-16-9-4-6-11-18(16)25(12-7-13-26)22(29)24-20/h3,5,8,10,26H,2,4,6-7,9,11-14H2,1H3,(H,23,27).
What are the key properties of ethyl 2-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 445.54 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 41246186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).