N-(7-tert-butyl-2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C21H24F3N5O2S — CID 4770057

IUPACN-(7-tert-butyl-2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCc1nc2sc3c(c2c(=O)n1NC(=O)c1cc(C(F)(F)F)n(C)n1)CCC(C(C)(C)C)C3
InChIInChI=1S/C21H24F3N5O2S/c1-10-25-18-16(12-7-6-11(20(2,3)4)8-14(12)32-18)19(31)29(10)27-17(30)13-9-15(21(22,23)24)28(5)26-13/h9,11H,6-8H2,1-5H3,(H,27,30)
InChIKeySUGHHMBMUNZYPP-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.05
Rot. Bonds2

About N-(7-tert-butyl-2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

N-(7-tert-butyl-2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 4770057) has the molecular formula C21H24F3N5O2S and a molecular weight of 467.52 g/mol. Its IUPAC name is N-(7-tert-butyl-2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(7-tert-butyl-2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID4770057
Molecular FormulaC21H24F3N5O2S
Molecular Weight467.52 g/mol
Exact Mass467.16
IUPAC NameN-(7-tert-butyl-2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCc1nc2sc3c(c2c(=O)n1NC(=O)c1cc(C(F)(F)F)n(C)n1)CCC(C(C)(C)C)C3
InChIInChI=1S/C21H24F3N5O2S/c1-10-25-18-16(12-7-6-11(20(2,3)4)8-14(12)32-18)19(31)29(10)27-17(30)13-9-15(21(22,23)24)28(5)26-13/h9,11H,6-8H2,1-5H3,(H,27,30)
InChIKeySUGHHMBMUNZYPP-UHFFFAOYSA-N
XLogP4.05
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(7-tert-butyl-2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide with MolForge

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Related Compounds

1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-3-carboxamide
CID 19575101
(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
7-tert-butyl-2-hydrazinyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 142735861
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4770759
1-ethyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-3-carboxamide
CID 4769637
7-tert-butyl-2-hydrazinyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 142735853
2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 7770921
3-butyl-7-tert-butyl-2-hydrazinyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 142735856
4-bromo-1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide
CID 17020428
4-chloro-1,3-dimethyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide
CID 17020407
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
4-iodo-1-methyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pyrazole-3-carboxamide
CID 4155918

Frequently Asked Questions

What is the IUPAC name of N-(7-tert-butyl-2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-(7-tert-butyl-2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 4770057) is N-(7-tert-butyl-2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(7-tert-butyl-2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(7-tert-butyl-2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cc1nc2sc3c(c2c(=O)n1NC(=O)c1cc(C(F)(F)F)n(C)n1)CCC(C(C)(C)C)C3.
What is the InChIKey of N-(7-tert-butyl-2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is SUGHHMBMUNZYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2S/c1-10-25-18-16(12-7-6-11(20(2,3)4)8-14(12)32-18)19(31)29(10)27-17(30)13-9-15(21(22,23)24)28(5)26-13/h9,11H,6-8H2,1-5H3,(H,27,30).
What are the key properties of N-(7-tert-butyl-2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
N-(7-tert-butyl-2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 467.52 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-tert-butyl-2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 4770057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).