N-[2-(benzylcarbamothioyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-(4-ethylphenyl)-3-methoxybenzamide

C33H33N3O2S — CID 170288533

IUPACN-[2-(benzylcarbamothioyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-(4-ethylphenyl)-3-methoxybenzamide
SMILESCCc1ccc(-c2c(OC)cccc2C(=O)Nc2ccc3c(c2)CCN(C(=S)NCc2ccccc2)C3)cc1
InChIInChI=1S/C33H33N3O2S/c1-3-23-12-14-25(15-13-23)31-29(10-7-11-30(31)38-2)32(37)35-28-17-16-27-22-36(19-18-26(27)20-28)33(39)34-21-24-8-5-4-6-9-24/h4-17,20H,3,18-19,21-22H2,1-2H3,(H,34,39)(H,35,37)
InChIKeyPUKWWLOFFPVNRD-UHFFFAOYSA-N
MW535.71 g/mol
LogP6.61
Rot. Bonds7

About N-[2-(benzylcarbamothioyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-(4-ethylphenyl)-3-methoxybenzamide

N-[2-(benzylcarbamothioyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-(4-ethylphenyl)-3-methoxybenzamide (PubChem CID 170288533) has the molecular formula C33H33N3O2S and a molecular weight of 535.71 g/mol. Its IUPAC name is N-[2-(benzylcarbamothioyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-(4-ethylphenyl)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(benzylcarbamothioyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-(4-ethylphenyl)-3-methoxybenzamide
PubChem CID170288533
Molecular FormulaC33H33N3O2S
Molecular Weight535.71 g/mol
Exact Mass535.23
IUPAC NameN-[2-(benzylcarbamothioyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-(4-ethylphenyl)-3-methoxybenzamide
SMILESCCc1ccc(-c2c(OC)cccc2C(=O)Nc2ccc3c(c2)CCN(C(=S)NCc2ccccc2)C3)cc1
InChIInChI=1S/C33H33N3O2S/c1-3-23-12-14-25(15-13-23)31-29(10-7-11-30(31)38-2)32(37)35-28-17-16-27-22-36(19-18-26(27)20-28)33(39)34-21-24-8-5-4-6-9-24/h4-17,20H,3,18-19,21-22H2,1-2H3,(H,34,39)(H,35,37)
InChIKeyPUKWWLOFFPVNRD-UHFFFAOYSA-N
XLogP6.61
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[2-(benzylcarbamothioyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-(4-ethylphenyl)-3-methoxybenzamide with MolForge

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Related Compounds

Slx-4090
CID 53497429
4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 10066617
4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide
CID 18687390
4-ethyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 18687408
CID 44527174
CID 44527174
3-(benzyloxy)-N-({[4-(1-piperidinylmethyl)phenyl]amino}carbonothioyl)benzamide
CID 2223214
(3S)-N-(4-pentylphenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11785682
(3S)-2-(3-methoxybenzoyl)-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44400611
(3R)-N-(4-hexylphenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44400645
(3R)-N-(4-heptylphenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44400647
(3R)-N-(4-butylphenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44400714
(3R)-N-(4-pentylphenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44400719

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylcarbamothioyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-(4-ethylphenyl)-3-methoxybenzamide?
The IUPAC name of N-[2-(benzylcarbamothioyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-(4-ethylphenyl)-3-methoxybenzamide (CID 170288533) is N-[2-(benzylcarbamothioyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-(4-ethylphenyl)-3-methoxybenzamide.
What is the SMILES notation for N-[2-(benzylcarbamothioyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-(4-ethylphenyl)-3-methoxybenzamide?
The canonical SMILES for N-[2-(benzylcarbamothioyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-(4-ethylphenyl)-3-methoxybenzamide is CCc1ccc(-c2c(OC)cccc2C(=O)Nc2ccc3c(c2)CCN(C(=S)NCc2ccccc2)C3)cc1.
What is the InChIKey of N-[2-(benzylcarbamothioyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-(4-ethylphenyl)-3-methoxybenzamide?
The InChIKey is PUKWWLOFFPVNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O2S/c1-3-23-12-14-25(15-13-23)31-29(10-7-11-30(31)38-2)32(37)35-28-17-16-27-22-36(19-18-26(27)20-28)33(39)34-21-24-8-5-4-6-9-24/h4-17,20H,3,18-19,21-22H2,1-2H3,(H,34,39)(H,35,37).
What are the key properties of N-[2-(benzylcarbamothioyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-(4-ethylphenyl)-3-methoxybenzamide?
N-[2-(benzylcarbamothioyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-(4-ethylphenyl)-3-methoxybenzamide has a molecular weight of 535.71 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylcarbamothioyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-(4-ethylphenyl)-3-methoxybenzamide is sourced from PubChem (CID 170288533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).