methyl 3-[[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate

C24H27N3O4S — CID 44640361

IUPACmethyl 3-[[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Cn2cnc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)c1
InChIInChI=1S/C24H27N3O4S/c1-24(2,3)15-8-9-17-18(11-15)32-21-20(17)22(29)27(13-25-21)12-19(28)26-16-7-5-6-14(10-16)23(30)31-4/h5-7,10,13,15H,8-9,11-12H2,1-4H3,(H,26,28)
InChIKeyHBTFEQNXAACUQJ-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.03
Rot. Bonds4

About methyl 3-[[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate

methyl 3-[[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate (PubChem CID 44640361) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is methyl 3-[[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
PubChem CID44640361
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Namemethyl 3-[[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Cn2cnc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)c1
InChIInChI=1S/C24H27N3O4S/c1-24(2,3)15-8-9-17-18(11-15)32-21-20(17)22(29)27(13-25-21)12-19(28)26-16-7-5-6-14(10-16)23(30)31-4/h5-7,10,13,15H,8-9,11-12H2,1-4H3,(H,26,28)
InChIKeyHBTFEQNXAACUQJ-UHFFFAOYSA-N
XLogP4.03
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4559782
methyl 3-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 44638645
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-tert-butylphenyl)acetamide
CID 44644565
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-fluorophenyl)acetamide
CID 44636341
N-(3-acetylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7875711
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-ethoxyphenyl)acetamide
CID 4111003
N,N-diethyl-3-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide
CID 60607838
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,5-dichlorophenyl)acetamide
CID 5113416
N-(3,4-dimethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7731827
N-(4-tert-butylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7629559
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethanethioamide
CID 82032206
methyl 3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 7729614

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate (CID 44640361) is methyl 3-[[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)Cn2cnc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)c1.
What is the InChIKey of methyl 3-[[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate?
The InChIKey is HBTFEQNXAACUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-24(2,3)15-8-9-17-18(11-15)32-21-20(17)22(29)27(13-25-21)12-19(28)26-16-7-5-6-14(10-16)23(30)31-4/h5-7,10,13,15H,8-9,11-12H2,1-4H3,(H,26,28).
What are the key properties of methyl 3-[[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate?
methyl 3-[[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate has a molecular weight of 453.56 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 44640361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).