N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide

C17H22N4O2S2 — CID 9089543

IUPACN'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide
SMILESCc1nnsc1C(=O)NNC(=O)c1cc2c(s1)CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C17H22N4O2S2/c1-9-14(25-21-18-9)16(23)20-19-15(22)13-8-10-7-11(17(2,3)4)5-6-12(10)24-13/h8,11H,5-7H2,1-4H3,(H,19,22)(H,20,23)/t11-/m0/s1
InChIKeyWRUUDEZTTQBBOL-NSHDSACASA-N
MW378.52 g/mol
LogP3.13
Rot. Bonds2

About N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide

N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide (PubChem CID 9089543) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide
PubChem CID9089543
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC NameN'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide
SMILESCc1nnsc1C(=O)NNC(=O)c1cc2c(s1)CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C17H22N4O2S2/c1-9-14(25-21-18-9)16(23)20-19-15(22)13-8-10-7-11(17(2,3)4)5-6-12(10)24-13/h8,11H,5-7H2,1-4H3,(H,19,22)(H,20,23)/t11-/m0/s1
InChIKeyWRUUDEZTTQBBOL-NSHDSACASA-N
XLogP3.13
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.13
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

4-methyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiadiazole-5-carbohydrazide
CID 9090697
5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4961630
(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2118131
(5S)-5-tert-butyl-N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 8622479
N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide
CID 9426782
N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 42997982
N-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 30689405
5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60614914
5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3493825
5-tert-butyl-N-(3-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43016715
[(2S,3S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 9426767
(5R)-5-tert-butyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9426780

Frequently Asked Questions

What is the IUPAC name of N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide?
The IUPAC name of N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide (CID 9089543) is N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide.
What is the SMILES notation for N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide?
The canonical SMILES for N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide is Cc1nnsc1C(=O)NNC(=O)c1cc2c(s1)CC[C@H](C(C)(C)C)C2.
What is the InChIKey of N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide?
The InChIKey is WRUUDEZTTQBBOL-NSHDSACASA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-9-14(25-21-18-9)16(23)20-19-15(22)13-8-10-7-11(17(2,3)4)5-6-12(10)24-13/h8,11H,5-7H2,1-4H3,(H,19,22)(H,20,23)/t11-/m0/s1.
What are the key properties of N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide?
N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide has a molecular weight of 378.52 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide is sourced from PubChem (CID 9089543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).