(5S)-5-N-(2,4-difluorophenyl)-2-N,2-N-diethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide

C20H22F2N2O2S — CID 95108703

IUPAC(5S)-5-N-(2,4-difluorophenyl)-2-N,2-N-diethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
SMILESCCN(CC)C(=O)c1cc2c(s1)CC[C@H](C(=O)Nc1ccc(F)cc1F)C2
InChIInChI=1S/C20H22F2N2O2S/c1-3-24(4-2)20(26)18-10-13-9-12(5-8-17(13)27-18)19(25)23-16-7-6-14(21)11-15(16)22/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,23,25)/t12-/m0/s1
InChIKeyNJFZOEXFBSVOEJ-LBPRGKRZSA-N
MW392.47 g/mol
LogP4.25
Rot. Bonds5

About (5S)-5-N-(2,4-difluorophenyl)-2-N,2-N-diethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide

(5S)-5-N-(2,4-difluorophenyl)-2-N,2-N-diethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide (PubChem CID 95108703) has the molecular formula C20H22F2N2O2S and a molecular weight of 392.47 g/mol. Its IUPAC name is (5S)-5-N-(2,4-difluorophenyl)-2-N,2-N-diethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name(5S)-5-N-(2,4-difluorophenyl)-2-N,2-N-diethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
PubChem CID95108703
Molecular FormulaC20H22F2N2O2S
Molecular Weight392.47 g/mol
Exact Mass392.14
IUPAC Name(5S)-5-N-(2,4-difluorophenyl)-2-N,2-N-diethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
SMILESCCN(CC)C(=O)c1cc2c(s1)CC[C@H](C(=O)Nc1ccc(F)cc1F)C2
InChIInChI=1S/C20H22F2N2O2S/c1-3-24(4-2)20(26)18-10-13-9-12(5-8-17(13)27-18)19(25)23-16-7-6-14(21)11-15(16)22/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,23,25)/t12-/m0/s1
InChIKeyNJFZOEXFBSVOEJ-LBPRGKRZSA-N
XLogP4.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-N,2-N-diethyl-5-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 71836383
5-N-(2-ethylphenyl)-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 53187998
(5S)-5-N-cyclohexyl-2-N,2-N-diethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 95108701
5-N-(2,4-dimethylphenyl)-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 71836562
2-N,2-N-diethyl-5-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 53203726
(5R)-5-N-(4-fluoro-3-methylphenyl)-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 95109081
(5S)-5-N-(4-fluoro-3-methylphenyl)-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 95109082
1-N,4-N-bis(2,4-difluorophenyl)cyclohexane-1,4-dicarboxamide
CID 26722049
(5R)-5-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 95109018
(5R)-5-N-(3,4-dimethoxyphenyl)-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 95109010
N-(2,4-difluorophenyl)-4-(methylamino)cyclohexane-1-carboxamide
CID 115150615
(5S)-5-N-[(2-methoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 95109013

Frequently Asked Questions

What is the IUPAC name of (5S)-5-N-(2,4-difluorophenyl)-2-N,2-N-diethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide?
The IUPAC name of (5S)-5-N-(2,4-difluorophenyl)-2-N,2-N-diethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide (CID 95108703) is (5S)-5-N-(2,4-difluorophenyl)-2-N,2-N-diethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide.
What is the SMILES notation for (5S)-5-N-(2,4-difluorophenyl)-2-N,2-N-diethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide?
The canonical SMILES for (5S)-5-N-(2,4-difluorophenyl)-2-N,2-N-diethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide is CCN(CC)C(=O)c1cc2c(s1)CC[C@H](C(=O)Nc1ccc(F)cc1F)C2.
What is the InChIKey of (5S)-5-N-(2,4-difluorophenyl)-2-N,2-N-diethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide?
The InChIKey is NJFZOEXFBSVOEJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22F2N2O2S/c1-3-24(4-2)20(26)18-10-13-9-12(5-8-17(13)27-18)19(25)23-16-7-6-14(21)11-15(16)22/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,23,25)/t12-/m0/s1.
What are the key properties of (5S)-5-N-(2,4-difluorophenyl)-2-N,2-N-diethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide?
(5S)-5-N-(2,4-difluorophenyl)-2-N,2-N-diethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide has a molecular weight of 392.47 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-N-(2,4-difluorophenyl)-2-N,2-N-diethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide is sourced from PubChem (CID 95108703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).