6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-4H-1,4-benzoxazin-3-one

C25H27N3O4S — CID 23408171

IUPAC6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C(=O)c1ccc2c(c1)NC(=O)CO2)n1cnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3
InChIInChI=1S/C25H27N3O4S/c1-13(22(30)14-5-8-18-17(9-14)27-20(29)11-32-18)28-12-26-23-21(24(28)31)16-7-6-15(25(2,3)4)10-19(16)33-23/h5,8-9,12-13,15H,6-7,10-11H2,1-4H3,(H,27,29)
InChIKeyNHCFUEJICOUEAY-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.38
Rot. Bonds3

About 6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-4H-1,4-benzoxazin-3-one

6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 23408171) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-4H-1,4-benzoxazin-3-one
PubChem CID23408171
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C(=O)c1ccc2c(c1)NC(=O)CO2)n1cnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3
InChIInChI=1S/C25H27N3O4S/c1-13(22(30)14-5-8-18-17(9-14)27-20(29)11-32-18)28-12-26-23-21(24(28)31)16-7-6-15(25(2,3)4)10-19(16)33-23/h5,8-9,12-13,15H,6-7,10-11H2,1-4H3,(H,27,29)
InChIKeyNHCFUEJICOUEAY-UHFFFAOYSA-N
XLogP4.38
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

N-(4-bromophenyl)-2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 44639092
(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-phenoxyethyl 5-methyl-4-oxo-3-[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 23408192
4-ethyl-6-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one
CID 23408331
6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408465
(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
6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 83154072
(2R)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanehydrazide
CID 734650
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
cyclohexyl 5-methyl-3-[1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23408663
[(2S)-butan-2-yl] (2R)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate
CID 7199265
6-[2-(5-chloroindol-1-yl)propanoyl]-4H-1,4-benzoxazin-3-one
CID 84571808

Frequently Asked Questions

What is the IUPAC name of 6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-4H-1,4-benzoxazin-3-one (CID 23408171) is 6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-4H-1,4-benzoxazin-3-one is CC(C(=O)c1ccc2c(c1)NC(=O)CO2)n1cnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3.
What is the InChIKey of 6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is NHCFUEJICOUEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-13(22(30)14-5-8-18-17(9-14)27-20(29)11-32-18)28-12-26-23-21(24(28)31)16-7-6-15(25(2,3)4)10-19(16)33-23/h5,8-9,12-13,15H,6-7,10-11H2,1-4H3,(H,27,29).
What are the key properties of 6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-4H-1,4-benzoxazin-3-one?
6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 465.58 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23408171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).