4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]benzamide

C19H18N4O3S — CID 2705494

IUPAC4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)COc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C19H18N4O3S/c20-17(25)11-5-7-12(8-6-11)23-15(24)9-26-18-16-13-3-1-2-4-14(13)27-19(16)22-10-21-18/h5-8,10H,1-4,9H2,(H2,20,25)(H,23,24)
InChIKeyMMQVTQJAXOMQNV-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.69
Rot. Bonds5

About 4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]benzamide

4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]benzamide (PubChem CID 2705494) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]benzamide
PubChem CID2705494
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)COc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C19H18N4O3S/c20-17(25)11-5-7-12(8-6-11)23-15(24)9-26-18-16-13-3-1-2-4-14(13)27-19(16)22-10-21-18/h5-8,10H,1-4,9H2,(H2,20,25)(H,23,24)
InChIKeyMMQVTQJAXOMQNV-UHFFFAOYSA-N
XLogP2.69
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]benzamide with MolForge

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Related Compounds

N-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2484032
N-(3-chloro-4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2365209
N-[4-(diethylsulfamoyl)phenyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 2699012
N-(2-methylphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776065
N-ethyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2704385
N-cyclopentyl-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776080
N-propan-2-yl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 51139476
methyl 2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4015521
N-(2-ethyl-6-methylphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776044
N-(3-morpholin-4-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 3595758
1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone
CID 4998623
N-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 5108143

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]benzamide?
The IUPAC name of 4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]benzamide (CID 2705494) is 4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]benzamide is NC(=O)c1ccc(NC(=O)COc2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of 4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]benzamide?
The InChIKey is MMQVTQJAXOMQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c20-17(25)11-5-7-12(8-6-11)23-15(24)9-26-18-16-13-3-1-2-4-14(13)27-19(16)22-10-21-18/h5-8,10H,1-4,9H2,(H2,20,25)(H,23,24).
What are the key properties of 4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]benzamide?
4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]benzamide has a molecular weight of 382.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]benzamide is sourced from PubChem (CID 2705494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).