N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide

C23H26FNO6S — CID 41235915

IUPACN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide
SMILESCCOc1cc(C(=O)N(c2ccc(F)cc2)[C@H]2C=CS(=O)(=O)C2)cc(OCC)c1OCC
InChIInChI=1S/C23H26FNO6S/c1-4-29-20-13-16(14-21(30-5-2)22(20)31-6-3)23(26)25(18-9-7-17(24)8-10-18)19-11-12-32(27,28)15-19/h7-14,19H,4-6,15H2,1-3H3/t19-/m0/s1
InChIKeyNJGLGWBFPKGVGW-IBGZPJMESA-N
MW463.53 g/mol
LogP3.98
Rot. Bonds9

About N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide (PubChem CID 41235915) has the molecular formula C23H26FNO6S and a molecular weight of 463.53 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide
PubChem CID41235915
Molecular FormulaC23H26FNO6S
Molecular Weight463.53 g/mol
Exact Mass463.15
IUPAC NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide
SMILESCCOc1cc(C(=O)N(c2ccc(F)cc2)[C@H]2C=CS(=O)(=O)C2)cc(OCC)c1OCC
InChIInChI=1S/C23H26FNO6S/c1-4-29-20-13-16(14-21(30-5-2)22(20)31-6-3)23(26)25(18-9-7-17(24)8-10-18)19-11-12-32(27,28)15-19/h7-14,19H,4-6,15H2,1-3H3/t19-/m0/s1
InChIKeyNJGLGWBFPKGVGW-IBGZPJMESA-N
XLogP3.98
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide
CID 43954783
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-fluoro-N-(4-fluorophenyl)benzamide
CID 40505743
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)-3,5-dimethoxybenzamide
CID 43954781
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-3,4,5-trimethoxybenzamide
CID 43954733
4-tert-butyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide
CID 44826565
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide
CID 18880283
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-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide
CID 2222051
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)-2-methoxyacetamide
CID 18554253
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-3-methoxybenzamide
CID 40505746
4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide
CID 44826563

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide?
The IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide (CID 41235915) is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide?
The canonical SMILES for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide is CCOc1cc(C(=O)N(c2ccc(F)cc2)[C@H]2C=CS(=O)(=O)C2)cc(OCC)c1OCC.
What is the InChIKey of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide?
The InChIKey is NJGLGWBFPKGVGW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26FNO6S/c1-4-29-20-13-16(14-21(30-5-2)22(20)31-6-3)23(26)25(18-9-7-17(24)8-10-18)19-11-12-32(27,28)15-19/h7-14,19H,4-6,15H2,1-3H3/t19-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide?
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide has a molecular weight of 463.53 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 41235915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).