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

C22H25N3O2S — CID 55919008

IUPACN-(3,5-dimethylphenyl)-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1cc(C)cc(N(C)C(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c1
InChIInChI=1S/C22H25N3O2S/c1-14-10-15(2)12-16(11-14)24(3)19(26)8-9-25-13-23-21-20(22(25)27)17-6-4-5-7-18(17)28-21/h10-13H,4-9H2,1-3H3
InChIKeyTVVVXUWTDZYOMS-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.01
Rot. Bonds4

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

N-(3,5-dimethylphenyl)-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 55919008) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID55919008
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-(3,5-dimethylphenyl)-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1cc(C)cc(N(C)C(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c1
InChIInChI=1S/C22H25N3O2S/c1-14-10-15(2)12-16(11-14)24(3)19(26)8-9-25-13-23-21-20(22(25)27)17-6-4-5-7-18(17)28-21/h10-13H,4-9H2,1-3H3
InChIKeyTVVVXUWTDZYOMS-UHFFFAOYSA-N
XLogP4.01
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[methyl-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]amino]propanoic acid
CID 119362518
N-cyclohexyl-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 51264938
ethyl 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 8891569
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
N-(2-amino-2-methylpropyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 119627956
N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylpropanamide
CID 119552100
N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 51270766
N-benzyl-N-butan-2-yl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 46647546
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 46673552
methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
CID 42891042
N-[2-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 27007935
3-[3-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 55768585

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-(3,5-dimethylphenyl)-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (CID 55919008) is N-(3,5-dimethylphenyl)-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is Cc1cc(C)cc(N(C)C(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is TVVVXUWTDZYOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-14-10-15(2)12-16(11-14)24(3)19(26)8-9-25-13-23-21-20(22(25)27)17-6-4-5-7-18(17)28-21/h10-13H,4-9H2,1-3H3.
What are the key properties of N-(3,5-dimethylphenyl)-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
N-(3,5-dimethylphenyl)-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 395.53 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 55919008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).