N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide

C16H17N3O2S — CID 7678009

IUPACN'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
SMILESC[C@H]1CCc2sc(C(=O)NNC(=O)c3ccncc3)cc2C1
InChIInChI=1S/C16H17N3O2S/c1-10-2-3-13-12(8-10)9-14(22-13)16(21)19-18-15(20)11-4-6-17-7-5-11/h4-7,9-10H,2-3,8H2,1H3,(H,18,20)(H,19,21)/t10-/m0/s1
InChIKeyLWGCJPNGMCFHAG-JTQLQIEISA-N
MW315.40 g/mol
LogP2.34
Rot. Bonds2

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

N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide (PubChem CID 7678009) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide.

Molecular Properties

Compound NameN'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
PubChem CID7678009
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC NameN'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
SMILESC[C@H]1CCc2sc(C(=O)NNC(=O)c3ccncc3)cc2C1
InChIInChI=1S/C16H17N3O2S/c1-10-2-3-13-12(8-10)9-14(22-13)16(21)19-18-15(20)11-4-6-17-7-5-11/h4-7,9-10H,2-3,8H2,1H3,(H,18,20)(H,19,21)/t10-/m0/s1
InChIKeyLWGCJPNGMCFHAG-JTQLQIEISA-N
XLogP2.34
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-methyl-N'-(1-pyridin-4-ylethenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2499128
5-methyl-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3559976
(5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2482559
(5R)-5-methyl-N'-[4-(1,3,4-oxadiazol-2-yl)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9090699
1-[3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea
CID 46437745
5-methyl-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 55488635
5-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 51163452
(5R)-N-(4-tert-butylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7914040
(5R)-N'-(5-chloro-2-fluorobenzoyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9090723
N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)oxolane-2-carbohydrazide
CID 46465209
(5R)-5-methyl-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7962036
3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide
CID 9152915

Frequently Asked Questions

What is the IUPAC name of N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide?
The IUPAC name of N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide (CID 7678009) is N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide.
What is the SMILES notation for N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide?
The canonical SMILES for N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide is C[C@H]1CCc2sc(C(=O)NNC(=O)c3ccncc3)cc2C1.
What is the InChIKey of N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide?
The InChIKey is LWGCJPNGMCFHAG-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-10-2-3-13-12(8-10)9-14(22-13)16(21)19-18-15(20)11-4-6-17-7-5-11/h4-7,9-10H,2-3,8H2,1H3,(H,18,20)(H,19,21)/t10-/m0/s1.
What are the key properties of N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide?
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide has a molecular weight of 315.40 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide is sourced from PubChem (CID 7678009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).