4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide

C17H13FN2OS — CID 26006701

IUPAC4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
SMILESN#Cc1ccc(C(=O)N[C@H]2CCSc3c(F)cccc32)cc1
InChIInChI=1S/C17H13FN2OS/c18-14-3-1-2-13-15(8-9-22-16(13)14)20-17(21)12-6-4-11(10-19)5-7-12/h1-7,15H,8-9H2,(H,20,21)/t15-/m0/s1
InChIKeyUGTFLMKOKOCSJC-HNNXBMFYSA-N
MW312.37 g/mol
LogP3.66
Rot. Bonds2

About 4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide

4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide (PubChem CID 26006701) has the molecular formula C17H13FN2OS and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
PubChem CID26006701
Molecular FormulaC17H13FN2OS
Molecular Weight312.37 g/mol
Exact Mass312.07
IUPAC Name4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
SMILESN#Cc1ccc(C(=O)N[C@H]2CCSc3c(F)cccc32)cc1
InChIInChI=1S/C17H13FN2OS/c18-14-3-1-2-13-15(8-9-22-16(13)14)20-17(21)12-6-4-11(10-19)5-7-12/h1-7,15H,8-9H2,(H,20,21)/t15-/m0/s1
InChIKeyUGTFLMKOKOCSJC-HNNXBMFYSA-N
XLogP3.66
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17478139
4-(dimethylsulfamoyl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26007631
2-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 42921932
4-(diethylamino)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 25393472
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylsulfamoyl)benzamide
CID 55462599
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 17475582
4-cyano-N-(2,3-dihydro-1H-inden-1-yl)benzamide
CID 47126975
N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 17394546
N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide
CID 25401649
4-acetyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1H-pyrrole-2-carboxamide
CID 25402071
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014064
2-(4-chlorophenyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 17484447

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide?
The IUPAC name of 4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide (CID 26006701) is 4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide?
The canonical SMILES for 4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide is N#Cc1ccc(C(=O)N[C@H]2CCSc3c(F)cccc32)cc1.
What is the InChIKey of 4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide?
The InChIKey is UGTFLMKOKOCSJC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H13FN2OS/c18-14-3-1-2-13-15(8-9-22-16(13)14)20-17(21)12-6-4-11(10-19)5-7-12/h1-7,15H,8-9H2,(H,20,21)/t15-/m0/s1.
What are the key properties of 4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide?
4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide has a molecular weight of 312.37 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide is sourced from PubChem (CID 26006701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).