N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(4-methoxyphenyl)benzamide

C18H16FNO4S — CID 40505789

IUPACN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(N(C(=O)c2cccc(F)c2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C18H16FNO4S/c1-24-17-7-5-15(6-8-17)20(16-9-10-25(22,23)12-16)18(21)13-3-2-4-14(19)11-13/h2-11,16H,12H2,1H3/t16-/m0/s1
InChIKeyUMMVGFRFRRCLBS-INIZCTEOSA-N
MW361.39 g/mol
LogP2.79
Rot. Bonds4

About N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(4-methoxyphenyl)benzamide

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(4-methoxyphenyl)benzamide (PubChem CID 40505789) has the molecular formula C18H16FNO4S and a molecular weight of 361.39 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(4-methoxyphenyl)benzamide
PubChem CID40505789
Molecular FormulaC18H16FNO4S
Molecular Weight361.39 g/mol
Exact Mass361.08
IUPAC NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(N(C(=O)c2cccc(F)c2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C18H16FNO4S/c1-24-17-7-5-15(6-8-17)20(16-9-10-25(22,23)12-16)18(21)13-3-2-4-14(19)11-13/h2-11,16H,12H2,1H3/t16-/m0/s1
InChIKeyUMMVGFRFRRCLBS-INIZCTEOSA-N
XLogP2.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-3-methoxybenzamide
CID 40505746
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-4-methoxybenzamide
CID 40505748
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-fluoro-N-(4-methoxyphenyl)benzamide
CID 1218193
N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluorobenzamide
CID 40506015
3-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)benzamide
CID 41235923
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)-3,5-dimethoxybenzamide
CID 43954781
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(3-methylphenyl)benzamide
CID 9196286
N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluorobenzamide
CID 40505446
N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-methoxybenzamide
CID 18888026
N-(3-chlorophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-methoxybenzamide
CID 40505453
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide
CID 18880283
3-chloro-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)benzamide
CID 7152304

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(4-methoxyphenyl)benzamide?
The IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(4-methoxyphenyl)benzamide (CID 40505789) is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(4-methoxyphenyl)benzamide is COc1ccc(N(C(=O)c2cccc(F)c2)[C@H]2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(4-methoxyphenyl)benzamide?
The InChIKey is UMMVGFRFRRCLBS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16FNO4S/c1-24-17-7-5-15(6-8-17)20(16-9-10-25(22,23)12-16)18(21)13-3-2-4-14(19)11-13/h2-11,16H,12H2,1H3/t16-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(4-methoxyphenyl)benzamide?
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(4-methoxyphenyl)benzamide has a molecular weight of 361.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 40505789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).