(5R)-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

C22H28N2O4S — CID 9091020

IUPAC(5R)-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCC[C@@H]1CCc2sc(C(=O)NNC(=O)CCc3cc(OC)cc(OC)c3)cc2C1
InChIInChI=1S/C22H28N2O4S/c1-4-14-5-7-19-16(9-14)12-20(29-19)22(26)24-23-21(25)8-6-15-10-17(27-2)13-18(11-15)28-3/h10-14H,4-9H2,1-3H3,(H,23,25)(H,24,26)/t14-/m1/s1
InChIKeyXKVTWORVPJXFHM-CQSZACIVSA-N
MW416.54 g/mol
LogP3.67
Rot. Bonds7

About (5R)-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

(5R)-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 9091020) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is (5R)-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name(5R)-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID9091020
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name(5R)-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCC[C@@H]1CCc2sc(C(=O)NNC(=O)CCc3cc(OC)cc(OC)c3)cc2C1
InChIInChI=1S/C22H28N2O4S/c1-4-14-5-7-19-16(9-14)12-20(29-19)22(26)24-23-21(25)8-6-15-10-17(27-2)13-18(11-15)28-3/h10-14H,4-9H2,1-3H3,(H,23,25)(H,24,26)/t14-/m1/s1
InChIKeyXKVTWORVPJXFHM-CQSZACIVSA-N
XLogP3.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-ethyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7900011
[2-[2-(4-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 41185556
5-ethyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42906010
N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60700456
methyl 4-[[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamothioylamino]butanoate
CID 9095142
(5S)-5-ethyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9155339
[1-[2-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 42910370
5-ethyl-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60630751
[2-(tert-butylamino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2668453
1-(3,5-dimethylphenyl)-3-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 8684472
(5S)-N'-[3-(2,3-dimethoxyphenyl)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9429006
5-ethyl-N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 104957341

Frequently Asked Questions

What is the IUPAC name of (5R)-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of (5R)-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 9091020) is (5R)-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for (5R)-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for (5R)-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is CC[C@@H]1CCc2sc(C(=O)NNC(=O)CCc3cc(OC)cc(OC)c3)cc2C1.
What is the InChIKey of (5R)-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is XKVTWORVPJXFHM-CQSZACIVSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-4-14-5-7-19-16(9-14)12-20(29-19)22(26)24-23-21(25)8-6-15-10-17(27-2)13-18(11-15)28-3/h10-14H,4-9H2,1-3H3,(H,23,25)(H,24,26)/t14-/m1/s1.
What are the key properties of (5R)-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
(5R)-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 416.54 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 9091020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).