methyl 2-[[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetyl]amino]benzoate

C19H18F3N3O3S — CID 2964579

IUPACmethyl 2-[[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C19H18F3N3O3S/c1-28-17(27)12-7-3-5-9-14(12)23-15(26)10-29-18-24-13-8-4-2-6-11(13)16(25-18)19(20,21)22/h3,5,7,9H,2,4,6,8,10H2,1H3,(H,23,26)
InChIKeyMFZGDPMBRLJGNN-UHFFFAOYSA-N
MW425.43 g/mol
LogP3.89
Rot. Bonds5

About methyl 2-[[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2964579) has the molecular formula C19H18F3N3O3S and a molecular weight of 425.43 g/mol. Its IUPAC name is methyl 2-[[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID2964579
Molecular FormulaC19H18F3N3O3S
Molecular Weight425.43 g/mol
Exact Mass425.10
IUPAC Namemethyl 2-[[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C19H18F3N3O3S/c1-28-17(27)12-7-3-5-9-14(12)23-15(26)10-29-18-24-13-8-4-2-6-11(13)16(25-18)19(20,21)22/h3,5,7,9H,2,4,6,8,10H2,1H3,(H,23,26)
InChIKeyMFZGDPMBRLJGNN-UHFFFAOYSA-N
XLogP3.89
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(2-methoxyphenyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide
CID 3669260
methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135530957
methyl 2-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135693598
2-[(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 967599
methyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 901165
methyl 2-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 7748375
methyl 2-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2533012
N-(4-ethylphenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1141795
methyl 2-[[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 46302735
methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]benzoate
CID 2554185
2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1005510
N-propan-2-yl-2-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzamide
CID 36991749

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetyl]amino]benzoate (CID 2964579) is methyl 2-[[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2.
What is the InChIKey of methyl 2-[[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is MFZGDPMBRLJGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3S/c1-28-17(27)12-7-3-5-9-14(12)23-15(26)10-29-18-24-13-8-4-2-6-11(13)16(25-18)19(20,21)22/h3,5,7,9H,2,4,6,8,10H2,1H3,(H,23,26).
What are the key properties of methyl 2-[[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 425.43 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2964579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).