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

C24H28N2O3S — CID 7710199

IUPACethyl 4-[[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)cc1
InChIInChI=1S/C24H28N2O3S/c1-5-29-23(28)16-8-6-15(7-9-16)13-26-14-25-21-20(22(26)27)18-11-10-17(24(2,3)4)12-19(18)30-21/h6-9,14,17H,5,10-13H2,1-4H3/t17-/m1/s1
InChIKeyVGXHQTANFWQOEF-QGZVFWFLSA-N
MW424.57 g/mol
LogP4.83
Rot. Bonds4

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

ethyl 4-[[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate (PubChem CID 7710199) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is ethyl 4-[[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate
PubChem CID7710199
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Nameethyl 4-[[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)cc1
InChIInChI=1S/C24H28N2O3S/c1-5-29-23(28)16-8-6-15(7-9-16)13-26-14-25-21-20(22(26)27)18-11-10-17(24(2,3)4)12-19(18)30-21/h6-9,14,17H,5,10-13H2,1-4H3/t17-/m1/s1
InChIKeyVGXHQTANFWQOEF-QGZVFWFLSA-N
XLogP4.83
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

propyl 4-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 44638049
methyl 3-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 44638645
(7S)-7-tert-butyl-3-[2-(4-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7708410
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethanethioamide
CID 82032206
pentyl 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
CID 44636655
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
(2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]butanoic acid
CID 1404426
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
(7R)-3-[(4-fluorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 731255
(7S)-3-[(4-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1189384
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate (CID 7710199) is ethyl 4-[[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate is CCOC(=O)c1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)cc1.
What is the InChIKey of ethyl 4-[[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The InChIKey is VGXHQTANFWQOEF-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-5-29-23(28)16-8-6-15(7-9-16)13-26-14-25-21-20(22(26)27)18-11-10-17(24(2,3)4)12-19(18)30-21/h6-9,14,17H,5,10-13H2,1-4H3/t17-/m1/s1.
What are the key properties of ethyl 4-[[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate?
ethyl 4-[[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate has a molecular weight of 424.57 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate is sourced from PubChem (CID 7710199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).