N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]thiophene-2-carboxamide

C19H22ClN3OS — CID 99886455

IUPACN-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]thiophene-2-carboxamide
SMILESC[C@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=N/NC(=O)c3cccs3)cc21
InChIInChI=1S/C19H22ClN3OS/c1-12-10-19(2,3)23(4)16-9-15(20)13(8-14(12)16)11-21-22-18(24)17-6-5-7-25-17/h5-9,11-12H,10H2,1-4H3,(H,22,24)/b21-11+/t12-/m0/s1
InChIKeyQLELOQVBXMJOLZ-OVMKCGGTSA-N
MW375.93 g/mol
LogP4.89
Rot. Bonds3

About N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]thiophene-2-carboxamide

N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]thiophene-2-carboxamide (PubChem CID 99886455) has the molecular formula C19H22ClN3OS and a molecular weight of 375.93 g/mol. Its IUPAC name is N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]thiophene-2-carboxamide
PubChem CID99886455
Molecular FormulaC19H22ClN3OS
Molecular Weight375.93 g/mol
Exact Mass375.12
IUPAC NameN-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]thiophene-2-carboxamide
SMILESC[C@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=N/NC(=O)c3cccs3)cc21
InChIInChI=1S/C19H22ClN3OS/c1-12-10-19(2,3)23(4)16-9-15(20)13(8-14(12)16)11-21-22-18(24)17-6-5-7-25-17/h5-9,11-12H,10H2,1-4H3,(H,22,24)/b21-11+/t12-/m0/s1
InChIKeyQLELOQVBXMJOLZ-OVMKCGGTSA-N
XLogP4.89
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.93
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133203437
2-chloro-N-[(Z)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50859089
2-chloro-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99886404
4-chloro-N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99886395
N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide
CID 99886386
N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]furan-2-carboxamide
CID 50859123
2-bromo-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99886419
2-chloro-N-[(Z)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide
CID 50859042
2-chloro-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide
CID 125043124
N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 99886553
N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 133203499
N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 99886552

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]thiophene-2-carboxamide (CID 99886455) is N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]thiophene-2-carboxamide is C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=N/NC(=O)c3cccs3)cc21.
What is the InChIKey of N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]thiophene-2-carboxamide?
The InChIKey is QLELOQVBXMJOLZ-OVMKCGGTSA-N. The full InChI is InChI=1S/C19H22ClN3OS/c1-12-10-19(2,3)23(4)16-9-15(20)13(8-14(12)16)11-21-22-18(24)17-6-5-7-25-17/h5-9,11-12H,10H2,1-4H3,(H,22,24)/b21-11+/t12-/m0/s1.
What are the key properties of N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]thiophene-2-carboxamide?
N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]thiophene-2-carboxamide has a molecular weight of 375.93 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 99886455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).