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

C23H23F3N4O3S — CID 24817076

IUPACN-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide
SMILESCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C23H23F3N4O3S/c1-30(12-18(31)27-15-8-4-3-7-14(15)23(24,25)26)19(32)11-10-17-28-21(33)20-13-6-2-5-9-16(13)34-22(20)29-17/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,27,31)(H,28,29,33)
InChIKeySMGFQMLIZDRSPY-UHFFFAOYSA-N
MW492.52 g/mol
LogP3.91
Rot. Bonds6

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

N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide (PubChem CID 24817076) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide.

Molecular Properties

Compound NameN-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide
PubChem CID24817076
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC NameN-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide
SMILESCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C23H23F3N4O3S/c1-30(12-18(31)27-15-8-4-3-7-14(15)23(24,25)26)19(32)11-10-17-28-21(33)20-13-6-2-5-9-16(13)34-22(20)29-17/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,27,31)(H,28,29,33)
InChIKeySMGFQMLIZDRSPY-UHFFFAOYSA-N
XLogP3.91
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24594628
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 24658302
N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 86932668
3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 92746012
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 134010297
2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 28528792
1-ethyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]pyrazole-3-carboxamide
CID 167973677
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 43005069
N-(5-chloro-2-hydroxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 94670787
N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24647446
N-[(3-fluorophenyl)methyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 94041953
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 41436534

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide?
The IUPAC name of N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide (CID 24817076) is N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide.
What is the SMILES notation for N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide?
The canonical SMILES for N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide is CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide?
The InChIKey is SMGFQMLIZDRSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-30(12-18(31)27-15-8-4-3-7-14(15)23(24,25)26)19(32)11-10-17-28-21(33)20-13-6-2-5-9-16(13)34-22(20)29-17/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,27,31)(H,28,29,33).
What are the key properties of N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide?
N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide has a molecular weight of 492.52 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide is sourced from PubChem (CID 24817076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).