(2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide

C22H25N3O2S — CID 1412625

IUPAC(2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)[C@H](C)n2cnc3sc4c(c3c2=O)CCCC4)c(C)c1
InChIInChI=1S/C22H25N3O2S/c1-12-9-13(2)19(14(3)10-12)24-20(26)15(4)25-11-23-21-18(22(25)27)16-7-5-6-8-17(16)28-21/h9-11,15H,5-8H2,1-4H3,(H,24,26)/t15-/m0/s1
InChIKeyBEVJHIFQUCFAHV-HNNXBMFYSA-N
MW395.53 g/mol
LogP4.46
Rot. Bonds3

About (2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide

(2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide (PubChem CID 1412625) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is (2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide
PubChem CID1412625
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name(2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)[C@H](C)n2cnc3sc4c(c3c2=O)CCCC4)c(C)c1
InChIInChI=1S/C22H25N3O2S/c1-12-9-13(2)19(14(3)10-12)24-20(26)15(4)25-11-23-21-18(22(25)27)16-7-5-6-8-17(16)28-21/h9-11,15H,5-8H2,1-4H3,(H,24,26)/t15-/m0/s1
InChIKeyBEVJHIFQUCFAHV-HNNXBMFYSA-N
XLogP4.46
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 7710879
(2R)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 7710882
N-(4-bromophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 44639079
(2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoic acid
CID 1162346
3-(1-oxo-1-phenylpropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 20999033
N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 44638749
(2S)-N-[(Z)-benzylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 5451478
(2R)-N-[(E)-(3-chlorophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 39079076
propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 4162700
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 44640223
(2S)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 1412653
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 44641163

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of (2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide (CID 1412625) is (2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide is Cc1cc(C)c(NC(=O)[C@H](C)n2cnc3sc4c(c3c2=O)CCCC4)c(C)c1.
What is the InChIKey of (2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is BEVJHIFQUCFAHV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-12-9-13(2)19(14(3)10-12)24-20(26)15(4)25-11-23-21-18(22(25)27)16-7-5-6-8-17(16)28-21/h9-11,15H,5-8H2,1-4H3,(H,24,26)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide?
(2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 395.53 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 1412625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).