(5S)-5-tert-butyl-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

C20H24N4OS2 — CID 8812227

IUPAC(5S)-5-tert-butyl-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCc1csc(/C(C#N)=C/NNC(=O)c2cc3c(s2)CC[C@H](C(C)(C)C)C3)n1
InChIInChI=1S/C20H24N4OS2/c1-12-11-26-19(23-12)14(9-21)10-22-24-18(25)17-8-13-7-15(20(2,3)4)5-6-16(13)27-17/h8,10-11,15,22H,5-7H2,1-4H3,(H,24,25)/b14-10+/t15-/m0/s1
InChIKeySOTNJLMOFDVFKX-IPJDOKCGSA-N
MW400.57 g/mol
LogP4.46
Rot. Bonds4

About (5S)-5-tert-butyl-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

(5S)-5-tert-butyl-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 8812227) has the molecular formula C20H24N4OS2 and a molecular weight of 400.57 g/mol. Its IUPAC name is (5S)-5-tert-butyl-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name(5S)-5-tert-butyl-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID8812227
Molecular FormulaC20H24N4OS2
Molecular Weight400.57 g/mol
Exact Mass400.14
IUPAC Name(5S)-5-tert-butyl-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCc1csc(/C(C#N)=C/NNC(=O)c2cc3c(s2)CC[C@H](C(C)(C)C)C3)n1
InChIInChI=1S/C20H24N4OS2/c1-12-11-26-19(23-12)14(9-21)10-22-24-18(25)17-8-13-7-15(20(2,3)4)5-6-16(13)27-17/h8,10-11,15,22H,5-7H2,1-4H3,(H,24,25)/b14-10+/t15-/m0/s1
InChIKeySOTNJLMOFDVFKX-IPJDOKCGSA-N
XLogP4.46
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]benzohydrazide
CID 8811780
N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-5-ethyl-4-methylthiophene-2-carbohydrazide
CID 8812427
N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4-hydroxybenzohydrazide
CID 8811401
(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2118131
5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4961630
N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide
CID 9089543
N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide
CID 9426782
5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3493825
5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60614914
N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 42997982
5-tert-butyl-N-(3-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43016715
N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-3-(dimethylamino)propanehydrazide
CID 8812404

Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of (5S)-5-tert-butyl-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 8812227) is (5S)-5-tert-butyl-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for (5S)-5-tert-butyl-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for (5S)-5-tert-butyl-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is Cc1csc(/C(C#N)=C/NNC(=O)c2cc3c(s2)CC[C@H](C(C)(C)C)C3)n1.
What is the InChIKey of (5S)-5-tert-butyl-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is SOTNJLMOFDVFKX-IPJDOKCGSA-N. The full InChI is InChI=1S/C20H24N4OS2/c1-12-11-26-19(23-12)14(9-21)10-22-24-18(25)17-8-13-7-15(20(2,3)4)5-6-16(13)27-17/h8,10-11,15,22H,5-7H2,1-4H3,(H,24,25)/b14-10+/t15-/m0/s1.
What are the key properties of (5S)-5-tert-butyl-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
(5S)-5-tert-butyl-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 400.57 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 8812227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).