3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide

C14H15ClN2OS — CID 5409178

IUPAC3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide
SMILESC/C(=N/NC(=O)c1sc2ccccc2c1Cl)C(C)C
InChIInChI=1S/C14H15ClN2OS/c1-8(2)9(3)16-17-14(18)13-12(15)10-6-4-5-7-11(10)19-13/h4-8H,1-3H3,(H,17,18)/b16-9-
InChIKeyCEAXCHUQGPZZQG-SXGWCWSVSA-N
MW294.81 g/mol
LogP4.32
Rot. Bonds3

About 3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 5409178) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID5409178
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC Name3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide
SMILESC/C(=N/NC(=O)c1sc2ccccc2c1Cl)C(C)C
InChIInChI=1S/C14H15ClN2OS/c1-8(2)9(3)16-17-14(18)13-12(15)10-6-4-5-7-11(10)19-13/h4-8H,1-3H3,(H,17,18)/b16-9-
InChIKeyCEAXCHUQGPZZQG-SXGWCWSVSA-N
XLogP4.32
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(E)-(2-methyl-1-phenylpropylidene)amino]-1-benzothiophene-2-carboxamide
CID 6103711
3-chloro-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685326
3-chloro-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
CID 136774411
3-chloro-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
CID 135588909
3-chloro-N-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 6008043
N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 3105250
3-chloro-N-[(Z)-1-pyridin-2-ylethylideneamino]-1-benzothiophene-2-carboxamide
CID 6032250
N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 40604717
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 4075571
O-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate
CID 780000
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43240664

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide (CID 5409178) is 3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide is C/C(=N/NC(=O)c1sc2ccccc2c1Cl)C(C)C.
What is the InChIKey of 3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is CEAXCHUQGPZZQG-SXGWCWSVSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c1-8(2)9(3)16-17-14(18)13-12(15)10-6-4-5-7-11(10)19-13/h4-8H,1-3H3,(H,17,18)/b16-9-.
What are the key properties of 3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 294.81 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5409178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).