N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(prop-2-enoylamino)benzamide

C19H17FN2O2S — CID 166403528

IUPACN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)NC2CCSc3ccc(F)cc32)cc1
InChIInChI=1S/C19H17FN2O2S/c1-2-18(23)21-14-6-3-12(4-7-14)19(24)22-16-9-10-25-17-8-5-13(20)11-15(16)17/h2-8,11,16H,1,9-10H2,(H,21,23)(H,22,24)
InChIKeyDAMQXEHCSNUDAD-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.92
Rot. Bonds4

About N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(prop-2-enoylamino)benzamide

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(prop-2-enoylamino)benzamide (PubChem CID 166403528) has the molecular formula C19H17FN2O2S and a molecular weight of 356.42 g/mol. Its IUPAC name is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(prop-2-enoylamino)benzamide
PubChem CID166403528
Molecular FormulaC19H17FN2O2S
Molecular Weight356.42 g/mol
Exact Mass356.10
IUPAC NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)NC2CCSc3ccc(F)cc32)cc1
InChIInChI=1S/C19H17FN2O2S/c1-2-18(23)21-14-6-3-12(4-7-14)19(24)22-16-9-10-25-17-8-5-13(20)11-15(16)17/h2-8,11,16H,1,9-10H2,(H,21,23)(H,22,24)
InChIKeyDAMQXEHCSNUDAD-UHFFFAOYSA-N
XLogP3.92
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468741
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylbenzamide
CID 26468733
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
4-(ethylsulfanylmethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 75903187
3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468668
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 41187919
3-(2,2-dimethylpropanoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 55527753
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 26002579
3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide
CID 24516450
5-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyrazine-2-carboxamide
CID 103803294
4-tert-butyl-N-[(2S)-1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-oxopropan-2-yl]benzamide
CID 55935959
4-(difluoromethoxy)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybenzamide
CID 24509572

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(prop-2-enoylamino)benzamide?
The IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(prop-2-enoylamino)benzamide (CID 166403528) is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(C(=O)NC2CCSc3ccc(F)cc32)cc1.
What is the InChIKey of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(prop-2-enoylamino)benzamide?
The InChIKey is DAMQXEHCSNUDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2S/c1-2-18(23)21-14-6-3-12(4-7-14)19(24)22-16-9-10-25-17-8-5-13(20)11-15(16)17/h2-8,11,16H,1,9-10H2,(H,21,23)(H,22,24).
What are the key properties of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(prop-2-enoylamino)benzamide?
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(prop-2-enoylamino)benzamide has a molecular weight of 356.42 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166403528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).