(5S)-5-methyl-N'-(1-pyridin-4-ylethenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

C17H19N3OS — CID 2499128

IUPAC(5S)-5-methyl-N'-(1-pyridin-4-ylethenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESC=C(NNC(=O)c1cc2c(s1)CC[C@H](C)C2)c1ccncc1
InChIInChI=1S/C17H19N3OS/c1-11-3-4-15-14(9-11)10-16(22-15)17(21)20-19-12(2)13-5-7-18-8-6-13/h5-8,10-11,19H,2-4,9H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyBEGZJXCWIDERFE-NSHDSACASA-N
MW313.43 g/mol
LogP3.17
Rot. Bonds4

About (5S)-5-methyl-N'-(1-pyridin-4-ylethenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

(5S)-5-methyl-N'-(1-pyridin-4-ylethenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 2499128) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is (5S)-5-methyl-N'-(1-pyridin-4-ylethenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name(5S)-5-methyl-N'-(1-pyridin-4-ylethenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID2499128
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name(5S)-5-methyl-N'-(1-pyridin-4-ylethenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESC=C(NNC(=O)c1cc2c(s1)CC[C@H](C)C2)c1ccncc1
InChIInChI=1S/C17H19N3OS/c1-11-3-4-15-14(9-11)10-16(22-15)17(21)20-19-12(2)13-5-7-18-8-6-13/h5-8,10-11,19H,2-4,9H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyBEGZJXCWIDERFE-NSHDSACASA-N
XLogP3.17
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S)-5-methyl-N'-(1-pyridin-4-ylethenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide with MolForge

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Launch Full Analysis

Related Compounds

N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
5-methyl-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3559976
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
1-[3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea
CID 46437745
N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)oxolane-2-carbohydrazide
CID 46465209
(5R)-N'-(5-chloro-2-fluorobenzoyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9090723
3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide
CID 9152915
4-methyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiadiazole-5-carbohydrazide
CID 9090697
(5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2482559
(5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2437859
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 (5S)-5-methyl-N'-(1-pyridin-4-ylethenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of (5S)-5-methyl-N'-(1-pyridin-4-ylethenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 2499128) is (5S)-5-methyl-N'-(1-pyridin-4-ylethenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for (5S)-5-methyl-N'-(1-pyridin-4-ylethenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for (5S)-5-methyl-N'-(1-pyridin-4-ylethenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is C=C(NNC(=O)c1cc2c(s1)CC[C@H](C)C2)c1ccncc1.
What is the InChIKey of (5S)-5-methyl-N'-(1-pyridin-4-ylethenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is BEGZJXCWIDERFE-NSHDSACASA-N. The full InChI is InChI=1S/C17H19N3OS/c1-11-3-4-15-14(9-11)10-16(22-15)17(21)20-19-12(2)13-5-7-18-8-6-13/h5-8,10-11,19H,2-4,9H2,1H3,(H,20,21)/t11-/m0/s1.
What are the key properties of (5S)-5-methyl-N'-(1-pyridin-4-ylethenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
(5S)-5-methyl-N'-(1-pyridin-4-ylethenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 313.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-N'-(1-pyridin-4-ylethenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 2499128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).