4-(difluoromethoxy)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybenzamide

C18H16F3NO3S — CID 24509572

IUPAC4-(difluoromethoxy)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CCSc3ccc(F)cc32)ccc1OC(F)F
InChIInChI=1S/C18H16F3NO3S/c1-24-15-8-10(2-4-14(15)25-18(20)21)17(23)22-13-6-7-26-16-5-3-11(19)9-12(13)16/h2-5,8-9,13,18H,6-7H2,1H3,(H,22,23)
InChIKeyPWDGBUDJBUJHOY-UHFFFAOYSA-N
MW383.39 g/mol
LogP4.40
Rot. Bonds5

About 4-(difluoromethoxy)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybenzamide

4-(difluoromethoxy)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybenzamide (PubChem CID 24509572) has the molecular formula C18H16F3NO3S and a molecular weight of 383.39 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybenzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybenzamide
PubChem CID24509572
Molecular FormulaC18H16F3NO3S
Molecular Weight383.39 g/mol
Exact Mass383.08
IUPAC Name4-(difluoromethoxy)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CCSc3ccc(F)cc32)ccc1OC(F)F
InChIInChI=1S/C18H16F3NO3S/c1-24-15-8-10(2-4-14(15)25-18(20)21)17(23)22-13-6-7-26-16-5-3-11(19)9-12(13)16/h2-5,8-9,13,18H,6-7H2,1H3,(H,22,23)
InChIKeyPWDGBUDJBUJHOY-UHFFFAOYSA-N
XLogP4.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethoxybenzamide
CID 17484910
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 41258859
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 51247483
3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide
CID 24516450
3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxybenzamide
CID 26468849
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
3-(3,4-dimethoxyphenyl)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide
CID 26468911
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide
CID 113225578
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
4-(difluoromethoxy)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-methoxybenzamide
CID 11919951

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybenzamide?
The IUPAC name of 4-(difluoromethoxy)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybenzamide (CID 24509572) is 4-(difluoromethoxy)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybenzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybenzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybenzamide is COc1cc(C(=O)NC2CCSc3ccc(F)cc32)ccc1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybenzamide?
The InChIKey is PWDGBUDJBUJHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3S/c1-24-15-8-10(2-4-14(15)25-18(20)21)17(23)22-13-6-7-26-16-5-3-11(19)9-12(13)16/h2-5,8-9,13,18H,6-7H2,1H3,(H,22,23).
What are the key properties of 4-(difluoromethoxy)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybenzamide?
4-(difluoromethoxy)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybenzamide has a molecular weight of 383.39 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybenzamide is sourced from PubChem (CID 24509572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).