(5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

C21H26N2O5S — CID 7815280

IUPAC(5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCOc1cc(CC(=O)NNC(=O)c2cc3c(s2)CC[C@@H](C)C3)cc(OC)c1OC
InChIInChI=1S/C21H26N2O5S/c1-12-5-6-17-14(7-12)11-18(29-17)21(25)23-22-19(24)10-13-8-15(26-2)20(28-4)16(9-13)27-3/h8-9,11-12H,5-7,10H2,1-4H3,(H,22,24)(H,23,25)/t12-/m1/s1
InChIKeyWYNILSTWGZIYDT-GFCCVEGCSA-N
MW418.52 g/mol
LogP2.90
Rot. Bonds6

About (5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

(5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 7815280) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name(5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID7815280
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCOc1cc(CC(=O)NNC(=O)c2cc3c(s2)CC[C@@H](C)C3)cc(OC)c1OC
InChIInChI=1S/C21H26N2O5S/c1-12-5-6-17-14(7-12)11-18(29-17)21(25)23-22-19(24)10-13-8-15(26-2)20(28-4)16(9-13)27-3/h8-9,11-12H,5-7,10H2,1-4H3,(H,22,24)(H,23,25)/t12-/m1/s1
InChIKeyWYNILSTWGZIYDT-GFCCVEGCSA-N
XLogP2.90
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2,5-dimethoxyphenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 78821997
(5S)-N'-[3-(2,3-dimethoxyphenyl)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9429006
(5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2437859
(5S)-5-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430516
N,N-diethyl-4-methoxy-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 46450567
2-[2-methoxy-4-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]phenoxy]acetamide
CID 9090731
1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 7945405
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 55402182
N-(2,5-dimethoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46797687
(5S)-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7988280
N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43068303

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of (5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 7815280) is (5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for (5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for (5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is COc1cc(CC(=O)NNC(=O)c2cc3c(s2)CC[C@@H](C)C3)cc(OC)c1OC.
What is the InChIKey of (5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is WYNILSTWGZIYDT-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-12-5-6-17-14(7-12)11-18(29-17)21(25)23-22-19(24)10-13-8-15(26-2)20(28-4)16(9-13)27-3/h8-9,11-12H,5-7,10H2,1-4H3,(H,22,24)(H,23,25)/t12-/m1/s1.
What are the key properties of (5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
(5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 418.52 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 7815280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).