4-(1,3-dioxoisoindol-2-yl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]butanamide

C21H19FN2O3S — CID 25417435

IUPAC4-(1,3-dioxoisoindol-2-yl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N[C@@H]1CCSc2c(F)cccc21
InChIInChI=1S/C21H19FN2O3S/c22-16-8-3-7-15-17(10-12-28-19(15)16)23-18(25)9-4-11-24-20(26)13-5-1-2-6-14(13)21(24)27/h1-3,5-8,17H,4,9-12H2,(H,23,25)/t17-/m1/s1
InChIKeyQTHYVBOKYHAQAA-QGZVFWFLSA-N
MW398.46 g/mol
LogP3.56
Rot. Bonds5

About 4-(1,3-dioxoisoindol-2-yl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]butanamide

4-(1,3-dioxoisoindol-2-yl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]butanamide (PubChem CID 25417435) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]butanamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]butanamide
PubChem CID25417435
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N[C@@H]1CCSc2c(F)cccc21
InChIInChI=1S/C21H19FN2O3S/c22-16-8-3-7-15-17(10-12-28-19(15)16)23-18(25)9-4-11-24-20(26)13-5-1-2-6-14(13)21(24)27/h1-3,5-8,17H,4,9-12H2,(H,23,25)/t17-/m1/s1
InChIKeyQTHYVBOKYHAQAA-QGZVFWFLSA-N
XLogP3.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(1,3-dioxoisoindol-2-yl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]butanamide 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-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 17394546
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 55597120
N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-naphthalen-1-ylacetamide
CID 25401650
2-(4-chlorophenyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 17484447
3-cyclopentylsulfonyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 55759460
2-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 42921932
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135570315
4-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17478139
N'-(2-cyanoethyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-N'-phenylbutanediamide
CID 56574968
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119727126
4-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybutanamide
CID 120588965
4-(2-oxobenzo[cd]indol-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
CID 133145406

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]butanamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]butanamide (CID 25417435) is 4-(1,3-dioxoisoindol-2-yl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]butanamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]butanamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]butanamide is O=C(CCCN1C(=O)c2ccccc2C1=O)N[C@@H]1CCSc2c(F)cccc21.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]butanamide?
The InChIKey is QTHYVBOKYHAQAA-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c22-16-8-3-7-15-17(10-12-28-19(15)16)23-18(25)9-4-11-24-20(26)13-5-1-2-6-14(13)21(24)27/h1-3,5-8,17H,4,9-12H2,(H,23,25)/t17-/m1/s1.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]butanamide?
4-(1,3-dioxoisoindol-2-yl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]butanamide has a molecular weight of 398.46 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]butanamide is sourced from PubChem (CID 25417435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).