3-chloro-N'-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoyl]-1-benzothiophene-2-carbohydrazide

C22H20ClN3O3S — CID 5120803

IUPAC3-chloro-N'-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoyl]-1-benzothiophene-2-carbohydrazide
SMILESO=C(CCC(=O)N1CCCc2ccccc21)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H20ClN3O3S/c23-20-15-8-2-4-10-17(15)30-21(20)22(29)25-24-18(27)11-12-19(28)26-13-5-7-14-6-1-3-9-16(14)26/h1-4,6,8-10H,5,7,11-13H2,(H,24,27)(H,25,29)
InChIKeyPEUIMQCFQSYASD-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.08
Rot. Bonds4

About 3-chloro-N'-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoyl]-1-benzothiophene-2-carbohydrazide

3-chloro-N'-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoyl]-1-benzothiophene-2-carbohydrazide (PubChem CID 5120803) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 3-chloro-N'-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoyl]-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoyl]-1-benzothiophene-2-carbohydrazide
PubChem CID5120803
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name3-chloro-N'-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoyl]-1-benzothiophene-2-carbohydrazide
SMILESO=C(CCC(=O)N1CCCc2ccccc21)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H20ClN3O3S/c23-20-15-8-2-4-10-17(15)30-21(20)22(29)25-24-18(27)11-12-19(28)26-13-5-7-14-6-1-3-9-16(14)26/h1-4,6,8-10H,5,7,11-13H2,(H,24,27)(H,25,29)
InChIKeyPEUIMQCFQSYASD-UHFFFAOYSA-N
XLogP4.08
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-N'-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoyl]-1-benzothiophene-2-carbohydrazide with MolForge

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Related Compounds

(3,6-dichloro-1-benzothiophen-2-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 1117370
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721380
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 41308917
4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate
CID 3663082
1,9-bis(3,4-dihydro-2H-quinolin-1-yl)nonane-1,9-dione
CID 5158868
3-chloro-N'-(2-naphthalen-1-ylacetyl)-1-benzothiophene-2-carbohydrazide
CID 3396225
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 2375224
3-(carbamoylamino)-N-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]propanamide
CID 154773989
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
3-(2,6-dichlorophenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 100601838
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]sulfanylpropan-1-one
CID 3609864
3-chloro-N'-[2-(4-chlorophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 3486238

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoyl]-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-N'-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoyl]-1-benzothiophene-2-carbohydrazide (CID 5120803) is 3-chloro-N'-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoyl]-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoyl]-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-N'-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoyl]-1-benzothiophene-2-carbohydrazide is O=C(CCC(=O)N1CCCc2ccccc21)NNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N'-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoyl]-1-benzothiophene-2-carbohydrazide?
The InChIKey is PEUIMQCFQSYASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c23-20-15-8-2-4-10-17(15)30-21(20)22(29)25-24-18(27)11-12-19(28)26-13-5-7-14-6-1-3-9-16(14)26/h1-4,6,8-10H,5,7,11-13H2,(H,24,27)(H,25,29).
What are the key properties of 3-chloro-N'-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoyl]-1-benzothiophene-2-carbohydrazide?
3-chloro-N'-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoyl]-1-benzothiophene-2-carbohydrazide has a molecular weight of 441.94 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoyl]-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 5120803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).