3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide

C16H13ClFNOS — CID 26468668

IUPAC3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
SMILESO=C(N[C@H]1CCSc2ccc(F)cc21)c1cccc(Cl)c1
InChIInChI=1S/C16H13ClFNOS/c17-11-3-1-2-10(8-11)16(20)19-14-6-7-21-15-5-4-12(18)9-13(14)15/h1-5,8-9,14H,6-7H2,(H,19,20)/t14-/m0/s1
InChIKeyYQKRJYRTFAFVRA-AWEZNQCLSA-N
MW321.80 g/mol
LogP4.45
Rot. Bonds2

About 3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide

3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide (PubChem CID 26468668) has the molecular formula C16H13ClFNOS and a molecular weight of 321.80 g/mol. Its IUPAC name is 3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
PubChem CID26468668
Molecular FormulaC16H13ClFNOS
Molecular Weight321.80 g/mol
Exact Mass321.04
IUPAC Name3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
SMILESO=C(N[C@H]1CCSc2ccc(F)cc21)c1cccc(Cl)c1
InChIInChI=1S/C16H13ClFNOS/c17-11-3-1-2-10(8-11)16(20)19-14-6-7-21-15-5-4-12(18)9-13(14)15/h1-5,8-9,14H,6-7H2,(H,19,20)/t14-/m0/s1
InChIKeyYQKRJYRTFAFVRA-AWEZNQCLSA-N
XLogP4.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,2-dimethylpropanoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 55527753
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylbenzamide
CID 26468733
5-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazole-2-carboxamide
CID 80625358
3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide
CID 24516450
2-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-3-carboxamide
CID 60678283
4-ethyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468741
4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-nitrobenzamide
CID 51247332
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
5-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyrazine-2-carboxamide
CID 103803294
4-fluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-benzothiophene-2-carboxamide
CID 55433378
N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 17417612
4-(ethylsulfanylmethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 75903187

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide?
The IUPAC name of 3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide (CID 26468668) is 3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide is O=C(N[C@H]1CCSc2ccc(F)cc21)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide?
The InChIKey is YQKRJYRTFAFVRA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13ClFNOS/c17-11-3-1-2-10(8-11)16(20)19-14-6-7-21-15-5-4-12(18)9-13(14)15/h1-5,8-9,14H,6-7H2,(H,19,20)/t14-/m0/s1.
What are the key properties of 3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide?
3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide has a molecular weight of 321.80 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide is sourced from PubChem (CID 26468668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).