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

C19H20FNOS2 — CID 75903187

IUPAC4-(ethylsulfanylmethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
SMILESCCSCc1ccc(C(=O)NC2CCSc3ccc(F)cc32)cc1
InChIInChI=1S/C19H20FNOS2/c1-2-23-12-13-3-5-14(6-4-13)19(22)21-17-9-10-24-18-8-7-15(20)11-16(17)18/h3-8,11,17H,2,9-10,12H2,1H3,(H,21,22)
InChIKeyQZJSRZUOJSWGBV-UHFFFAOYSA-N
MW361.51 g/mol
LogP5.05
Rot. Bonds5

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

4-(ethylsulfanylmethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide (PubChem CID 75903187) has the molecular formula C19H20FNOS2 and a molecular weight of 361.51 g/mol. Its IUPAC name is 4-(ethylsulfanylmethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide.

Molecular Properties

Compound Name4-(ethylsulfanylmethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
PubChem CID75903187
Molecular FormulaC19H20FNOS2
Molecular Weight361.51 g/mol
Exact Mass361.10
IUPAC Name4-(ethylsulfanylmethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
SMILESCCSCc1ccc(C(=O)NC2CCSc3ccc(F)cc32)cc1
InChIInChI=1S/C19H20FNOS2/c1-2-23-12-13-3-5-14(6-4-13)19(22)21-17-9-10-24-18-8-7-15(20)11-16(17)18/h3-8,11,17H,2,9-10,12H2,1H3,(H,21,22)
InChIKeyQZJSRZUOJSWGBV-UHFFFAOYSA-N
XLogP5.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468668
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(prop-2-enoylamino)benzamide
CID 166403528
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(4-hydroxyphenyl)acetamide
CID 78820326
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 26002579
4-ethoxy-N-[2-[[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl]benzamide
CID 26958948
3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide
CID 24516450
4-tert-butyl-N-[(2S)-1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-oxopropan-2-yl]benzamide
CID 55935959
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,3-dimethylbutanamide
CID 47121350
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 4-(ethylsulfanylmethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
The IUPAC name of 4-(ethylsulfanylmethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide (CID 75903187) is 4-(ethylsulfanylmethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide.
What is the SMILES notation for 4-(ethylsulfanylmethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
The canonical SMILES for 4-(ethylsulfanylmethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide is CCSCc1ccc(C(=O)NC2CCSc3ccc(F)cc32)cc1.
What is the InChIKey of 4-(ethylsulfanylmethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
The InChIKey is QZJSRZUOJSWGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNOS2/c1-2-23-12-13-3-5-14(6-4-13)19(22)21-17-9-10-24-18-8-7-15(20)11-16(17)18/h3-8,11,17H,2,9-10,12H2,1H3,(H,21,22).
What are the key properties of 4-(ethylsulfanylmethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
4-(ethylsulfanylmethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide has a molecular weight of 361.51 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfanylmethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide is sourced from PubChem (CID 75903187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).