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

C19H24F3N3O3S — CID 78861923

IUPAC3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide
SMILESCC1CCc2c(sc3nc(CCC(=O)NCCCOCC(F)(F)F)[nH]c(=O)c23)C1
InChIInChI=1S/C19H24F3N3O3S/c1-11-3-4-12-13(9-11)29-18-16(12)17(27)24-14(25-18)5-6-15(26)23-7-2-8-28-10-19(20,21)22/h11H,2-10H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyMCXHRFDZECDDIF-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.13
Rot. Bonds8

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

3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide (PubChem CID 78861923) has the molecular formula C19H24F3N3O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide.

Molecular Properties

Compound Name3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide
PubChem CID78861923
Molecular FormulaC19H24F3N3O3S
Molecular Weight431.48 g/mol
Exact Mass431.15
IUPAC Name3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide
SMILESCC1CCc2c(sc3nc(CCC(=O)NCCCOCC(F)(F)F)[nH]c(=O)c23)C1
InChIInChI=1S/C19H24F3N3O3S/c1-11-3-4-12-13(9-11)29-18-16(12)17(27)24-14(25-18)5-6-15(26)23-7-2-8-28-10-19(20,21)22/h11H,2-10H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyMCXHRFDZECDDIF-UHFFFAOYSA-N
XLogP3.13
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]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-(ethylamino)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 119507317
3-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9405577
N-(3-amino-2-methylpropyl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 119996519
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide
CID 92745986
3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119512530
N-(1-hydroxypropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 78856485
3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-piperidin-4-ylpropanamide
CID 119388367
N-(2-acetamidoethyl)-3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 20930521
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;hydrochloride
CID 119574309
3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2R)-2-phenylbutyl]propanamide
CID 135733151
N-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 86875897
3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-methylpiperidin-3-yl)propanamide
CID 120577825

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide?
The IUPAC name of 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide (CID 78861923) is 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide.
What is the SMILES notation for 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide?
The canonical SMILES for 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide is CC1CCc2c(sc3nc(CCC(=O)NCCCOCC(F)(F)F)[nH]c(=O)c23)C1.
What is the InChIKey of 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide?
The InChIKey is MCXHRFDZECDDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O3S/c1-11-3-4-12-13(9-11)29-18-16(12)17(27)24-14(25-18)5-6-15(26)23-7-2-8-28-10-19(20,21)22/h11H,2-10H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide?
3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide has a molecular weight of 431.48 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide is sourced from PubChem (CID 78861923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).