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

C18H19ClN2O2S — CID 2437859

IUPAC(5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESC[C@H]1CCc2sc(C(=O)NNC(=O)Cc3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C18H19ClN2O2S/c1-11-2-7-15-13(8-11)10-16(24-15)18(23)21-20-17(22)9-12-3-5-14(19)6-4-12/h3-6,10-11H,2,7-9H2,1H3,(H,20,22)(H,21,23)/t11-/m0/s1
InChIKeyZTBXZAXWFABUPO-NSHDSACASA-N
MW362.88 g/mol
LogP3.53
Rot. Bonds3

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

(5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 2437859) has the molecular formula C18H19ClN2O2S and a molecular weight of 362.88 g/mol. Its IUPAC name is (5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name(5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID2437859
Molecular FormulaC18H19ClN2O2S
Molecular Weight362.88 g/mol
Exact Mass362.09
IUPAC Name(5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESC[C@H]1CCc2sc(C(=O)NNC(=O)Cc3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C18H19ClN2O2S/c1-11-2-7-15-13(8-11)10-16(24-15)18(23)21-20-17(22)9-12-3-5-14(19)6-4-12/h3-6,10-11H,2,7-9H2,1H3,(H,20,22)(H,21,23)/t11-/m0/s1
InChIKeyZTBXZAXWFABUPO-NSHDSACASA-N
XLogP3.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide with MolForge

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Related Compounds

N'-[2-(4-chlorophenyl)acetyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684454
(5R)-N'-(5-chloro-2-fluorobenzoyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9090723
(5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 7815280
5-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 51163452
N'-[2-(2,5-dimethoxyphenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 78821997
(5R)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25398583
N-[4-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide
CID 42917643
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
(5R)-N-[(4-fluorophenyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2549195
2-methyl-N-[2-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]benzamide
CID 55348325
5-methyl-N'-[2-(2-oxo-1-pyridinyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 51176837
(5S)-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7988280

Frequently Asked Questions

What is the IUPAC name of (5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of (5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 2437859) is (5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for (5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for (5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is C[C@H]1CCc2sc(C(=O)NNC(=O)Cc3ccc(Cl)cc3)cc2C1.
What is the InChIKey of (5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is ZTBXZAXWFABUPO-NSHDSACASA-N. The full InChI is InChI=1S/C18H19ClN2O2S/c1-11-2-7-15-13(8-11)10-16(24-15)18(23)21-20-17(22)9-12-3-5-14(19)6-4-12/h3-6,10-11H,2,7-9H2,1H3,(H,20,22)(H,21,23)/t11-/m0/s1.
What are the key properties of (5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
(5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 362.88 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 2437859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).