(5R)-N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

C20H24N2O3S2 — CID 9428996

IUPAC(5R)-N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCCOc1ccc(SCC(=O)NNC(=O)c2cc3c(s2)CC[C@@H](C)C3)cc1
InChIInChI=1S/C20H24N2O3S2/c1-3-25-15-5-7-16(8-6-15)26-12-19(23)21-22-20(24)18-11-14-10-13(2)4-9-17(14)27-18/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,21,23)(H,22,24)/t13-/m1/s1
InChIKeyVYCQYZABHHHKDU-CYBMUJFWSA-N
MW404.56 g/mol
LogP3.82
Rot. Bonds6

About (5R)-N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

(5R)-N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 9428996) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is (5R)-N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name(5R)-N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID9428996
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name(5R)-N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCCOc1ccc(SCC(=O)NNC(=O)c2cc3c(s2)CC[C@@H](C)C3)cc1
InChIInChI=1S/C20H24N2O3S2/c1-3-25-15-5-7-16(8-6-15)26-12-19(23)21-22-20(24)18-11-14-10-13(2)4-9-17(14)27-18/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,21,23)(H,22,24)/t13-/m1/s1
InChIKeyVYCQYZABHHHKDU-CYBMUJFWSA-N
XLogP3.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.82
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

N'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 78710862
(5R)-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135562482
N-[(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 4830782
N'-[2-(2,5-dimethoxyphenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 78821997
N'-[2-(4-ethoxyphenoxy)acetyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 26872848
(5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2437859
(5R)-N-(2-ethoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7935040
(5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2482559
5-methyl-N'-[2-(2-oxo-1-pyridinyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 51176837
(5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 7815280
5-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 51163452
ethyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42582900

Frequently Asked Questions

What is the IUPAC name of (5R)-N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of (5R)-N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 9428996) is (5R)-N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for (5R)-N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for (5R)-N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is CCOc1ccc(SCC(=O)NNC(=O)c2cc3c(s2)CC[C@@H](C)C3)cc1.
What is the InChIKey of (5R)-N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is VYCQYZABHHHKDU-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-3-25-15-5-7-16(8-6-15)26-12-19(23)21-22-20(24)18-11-14-10-13(2)4-9-17(14)27-18/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,21,23)(H,22,24)/t13-/m1/s1.
What are the key properties of (5R)-N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
(5R)-N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 404.56 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 9428996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).